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116-9e

CAT: 0127-BUP07794-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP07794-04Size:50 mg
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CAS Number
831217-43-7
Synonyms
MAL-2-11B, MAL2 11B, MAL2-11B, MAL 2 11B, MAL211B
Purity
=98%
Smiles
C(OCC1=CC=CC=C1)(=O)C=2C(NC(=O)N(CCCCCC(O)=O)C2C)C3=CC=C(C=C3)C4=CC=CC=C4

Chemical Information

6-[4-Methyl-2-oxo-5-phenylmethoxycarbonyl-6-(4-phenylphenyl)-1,6-dihydropyrimidin-3-yl]hexanoic acid
CAS Number831217-43-7
PubChem CID5461634
IUPAC Name6-[4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-(4-phenylphenyl)-1,6-dihydropyrimidin-3-yl]hexanoic acid
Molecular FormulaC31H32N2O5
Molecular Weight512.6
XLogP4.9
Topological Polar Surface Area95.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Heavy Atom Count38
Formal Charge0
Complexity835
SMILES
CC1=C(C(NC(=O)N1CCCCCC(=O)O)C2=CC=C(C=C2)C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C31H32N2O5/c1-22-28(30(36)38-21-23-11-5-2-6-12-23)29(32-31(37)33(22)20-10-4-9-15-27(34)35)26-18-16-25(17-19-26)24-13-7-3-8-14-24/h2-3,5-8,11-14,16-19,29H,4,9-10,15,20-21H2,1H3,(H,32,37)(H,34,35)
InChIKey
GHFQWLNXJMUCGC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-[4-Methyl-2-oxo-5-phenylmethoxycarbonyl-6-(4-phenylphenyl)-1,6-dihydropyrimidin-3-yl]hexanoic acid
CAS: 831217-43-7
CID: 5461634
Formula: C31H32N2O5
MW: 512.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight512.6
XLogP34.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Exact Mass512.23112213
Monoisotopic Mass512.23112213
Topological Polar Surface Area95.9 Ų
Heavy Atom Count38
Formal Charge0
Complexity835
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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