4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid

C17H15NO3 — CID 82141126

IUPAC4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid
SMILESCOc1cccc(CC(C#N)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H15NO3/c1-21-16-4-2-3-12(10-16)9-15(11-18)13-5-7-14(8-6-13)17(19)20/h2-8,10,15H,9H2,1H3,(H,19,20)
InChIKeyICJOIOWLOQBWNN-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.24
Rot. Bonds5

About 4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid

4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid (PubChem CID 82141126) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid
PubChem CID82141126
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid
SMILESCOc1cccc(CC(C#N)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H15NO3/c1-21-16-4-2-3-12(10-16)9-15(11-18)13-5-7-14(8-6-13)17(19)20/h2-8,10,15H,9H2,1H3,(H,19,20)
InChIKeyICJOIOWLOQBWNN-UHFFFAOYSA-N
XLogP3.24
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-cyano-2-(3-methoxyphenyl)ethyl]furan-2-carboxylic acid
CID 82141134
4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid
CID 82139689
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 24689583
(2S)-2-(4-fluorophenyl)-4-(3-methoxyphenyl)-4-oxobutanenitrile
CID 1483901
2-cyano-3-(3-methoxyphenyl)-N,N-dimethylpropanamide
CID 82115986
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
3-[1,2-bis(3-methoxyphenyl)ethoxycarbonyl]benzoic acid
CID 69410109
4-[3-[1-(3-methoxyphenyl)propan-2-ylamino]-3-oxopropyl]benzoic acid
CID 119185222
(2S)-2,3-bis(3-methoxyphenyl)propanoic acid
CID 42051269
4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid
CID 82139681

Frequently Asked Questions

What is the IUPAC name of 4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid?
The IUPAC name of 4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid (CID 82141126) is 4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid.
What is the SMILES notation for 4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid?
The canonical SMILES for 4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid is COc1cccc(CC(C#N)c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid?
The InChIKey is ICJOIOWLOQBWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-21-16-4-2-3-12(10-16)9-15(11-18)13-5-7-14(8-6-13)17(19)20/h2-8,10,15H,9H2,1H3,(H,19,20).
What are the key properties of 4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid?
4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid has a molecular weight of 281.31 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid is sourced from PubChem (CID 82141126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).