4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid

C16H12ClNO2 — CID 82139671

IUPAC4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid
SMILESN#CC(Cc1ccc(C(=O)O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO2/c17-15-7-5-12(6-8-15)14(10-18)9-11-1-3-13(4-2-11)16(19)20/h1-8,14H,9H2,(H,19,20)
InChIKeyBKDSQABYZPRWOH-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.89
Rot. Bonds4

About 4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid

4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid (PubChem CID 82139671) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid
PubChem CID82139671
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid
SMILESN#CC(Cc1ccc(C(=O)O)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO2/c17-15-7-5-12(6-8-15)14(10-18)9-11-1-3-13(4-2-11)16(19)20/h1-8,14H,9H2,(H,19,20)
InChIKeyBKDSQABYZPRWOH-UHFFFAOYSA-N
XLogP3.89
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-cyano-2-phenylethyl)benzoic acid
CID 82139669
4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid
CID 82139681
4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid
CID 82139689
3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721506
4-[1-cyano-2-(3-cyanophenyl)ethyl]benzoic acid
CID 82140925
4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid
CID 82141126
4-[2-cyano-2-(2-methylphenyl)ethyl]benzoic acid
CID 82139680
4-chloro(13C)benzoic acid
CID 66995527
4-[3-(4-chlorophenyl)-1-hydroxypropyl]benzoic acid
CID 134304846
4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid
CID 82139690
2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile
CID 594365
2-(4-chlorophenyl)-3-(3-fluorophenyl)propanenitrile
CID 82140421

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid?
The IUPAC name of 4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid (CID 82139671) is 4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid?
The canonical SMILES for 4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid is N#CC(Cc1ccc(C(=O)O)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid?
The InChIKey is BKDSQABYZPRWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c17-15-7-5-12(6-8-15)14(10-18)9-11-1-3-13(4-2-11)16(19)20/h1-8,14H,9H2,(H,19,20).
What are the key properties of 4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid?
4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid has a molecular weight of 285.73 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid is sourced from PubChem (CID 82139671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).