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Venetoclax Impurity 23

CAT: 1299-RM-V051423-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-V051423-01Size:10 mg
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CAS Number
1228780-49-1
Synonyms
Methyl 4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-carboxylate
Molecular Formula
C16H19ClO2
Molecular Weight
278.78
Target Alternative Name
Venetoclax
Product Name Synonym
Methyl 4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-carboxylate

Chemical Information

1-Cyclohexene-1-carboxylic acid, 2-(4-chlorophenyl)-4,4-dimethyl-, methyl ester
CAS Number1228780-49-1
PubChem CID66713457
IUPAC Namemethyl 2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carboxylate
Molecular FormulaC16H19ClO2
Molecular Weight278.77
XLogP4.5
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count19
Formal Charge0
Complexity376
SMILES
CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)C(=O)OC)C
InChI
InChI=1S/C16H19ClO2/c1-16(2)9-8-13(15(18)19-3)14(10-16)11-4-6-12(17)7-5-11/h4-7H,8-10H2,1-3H3
InChIKey
YEBTZUFCRYQJCP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Cyclohexene-1-carboxylic acid, 2-(4-chlorophenyl)-4,4-dimethyl-, methyl ester
CAS: 1228780-49-1
CID: 66713457
Formula: C16H19ClO2
MW: 278.77
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight278.77
XLogP34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass278.1073575
Monoisotopic Mass278.1073575
Topological Polar Surface Area26.3 Ų
Heavy Atom Count19
Formal Charge0
Complexity376
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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