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Dibenzyl Malonate

CAT: 0572-TRC-D417885-25GSize: 25 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D417885-25GSize:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
15014-25-2
Synonyms
Propanedioic acid 1,3-bis(phenylmethyl) ester;Malonic acid, dibenzyl ester; Propanedioic acid bis(phenylmethyl) ester; Dibenzyl malonate; NSC 101027
Hazard Statement
No Data Available
Smiles
COc1ccc(cc1OC)C2CC3=C(C(Nc4ccccc4N3)c5cccc(Oc6ccccc6)c5)C(=O)C2
Molecular Formula
C33 H30 N2 O4
Molecular Weight
518.602
InChI
InChI=1S/C33H30N2O4/c1-37-30-16-15-21(20-31(30)38-2)23-18-28-32(29(36)19-23)33(35-27-14-7-6-13-26(27)34-28)22-9-8-12-25(17-22)39-24-10-4-3-5-11-24/h3-17,20,23,33-35H,18-19H2,1-2H3
Additionnal Information
IUPAC name: 9-(3,4-dimethoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
Shipping Conditions
Room Temperature

Chemical Information

Dibenzyl malonate
CAS Number15014-25-2
PubChem CID84754
IUPAC Namedibenzyl propanedioate
Molecular FormulaC17H16O4
Molecular Weight284.31
XLogP3.1
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count21
Formal Charge0
Complexity296
SMILES
C1=CC=C(C=C1)COC(=O)CC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C17H16O4/c18-16(20-12-14-7-3-1-4-8-14)11-17(19)21-13-15-9-5-2-6-10-15/h1-10H,11-13H2
InChIKey
RYFCSKVXWRJEOB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dibenzyl malonate
CAS: 15014-25-2
CID: 84754
Formula: C17H16O4
MW: 284.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight284.31
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass284.10485899
Monoisotopic Mass284.10485899
Topological Polar Surface Area52.6 Ų
Heavy Atom Count21
Formal Charge0
Complexity296
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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270796-01Dibenzyl malonate
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FD33707-01Dibenzyl azodicarboxylate
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163751Dibenzyl Phosphite
163747Dibenzyl Adipate
RG-D090206-01Dibenzyl Chlorophosphonate
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89966400Dibenzyl ether

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