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CDIBA

CAT: 0926-EUA42222-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-EUA42222-03Size:100 mg
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CAS Number
479422-22-5
MDL Number
MFCD18089834
Smiles
CC1=C (C2=C (N1C (C3=CC=CC=C3) C4=CC=CC=C4) C=CC (=C2) Cl) CCOC5=CC=C (C=C5) C (=O) O
Molecular Formula
C31H26ClNO3
Molecular Weight
496 g/mol
Controlled
No

Chemical Information

Cdiba
CAS Number479422-22-5
PubChem CID11271909
IUPAC Name4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]benzoic acid
Molecular FormulaC31H26ClNO3
Molecular Weight496.0
XLogP7.8
Topological Polar Surface Area51.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity680
SMILES
CC1=C(C2=C(N1C(C3=CC=CC=C3)C4=CC=CC=C4)C=CC(=C2)Cl)CCOC5=CC=C(C=C5)C(=O)O
InChI
InChI=1S/C31H26ClNO3/c1-21-27(18-19-36-26-15-12-24(13-16-26)31(34)35)28-20-25(32)14-17-29(28)33(21)30(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-17,20,30H,18-19H2,1H3,(H,34,35)
InChIKey
WCJGWNYPOLQBKZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cdiba
CAS: 479422-22-5
CID: 11271909
Formula: C31H26ClNO3
MW: 496.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight496.0
XLogP37.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Exact Mass495.1601214
Monoisotopic Mass495.1601214
Topological Polar Surface Area51.5 Ų
Heavy Atom Count36
Formal Charge0
Complexity680
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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