2-[2-(3-cyanophenyl)-2-oxoethyl]-5-methoxybenzoic acid

C17H13NO4 — CID 150164902

IUPAC2-[2-(3-cyanophenyl)-2-oxoethyl]-5-methoxybenzoic acid
SMILESCOc1ccc(CC(=O)c2cccc(C#N)c2)c(C(=O)O)c1
InChIInChI=1S/C17H13NO4/c1-22-14-6-5-12(15(9-14)17(20)21)8-16(19)13-4-2-3-11(7-13)10-18/h2-7,9H,8H2,1H3,(H,20,21)
InChIKeyFIEUGTWKBPNVLN-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.69
Rot. Bonds5

About 2-[2-(3-cyanophenyl)-2-oxoethyl]-5-methoxybenzoic acid

2-[2-(3-cyanophenyl)-2-oxoethyl]-5-methoxybenzoic acid (PubChem CID 150164902) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[2-(3-cyanophenyl)-2-oxoethyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[2-(3-cyanophenyl)-2-oxoethyl]-5-methoxybenzoic acid
PubChem CID150164902
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name2-[2-(3-cyanophenyl)-2-oxoethyl]-5-methoxybenzoic acid
SMILESCOc1ccc(CC(=O)c2cccc(C#N)c2)c(C(=O)O)c1
InChIInChI=1S/C17H13NO4/c1-22-14-6-5-12(15(9-14)17(20)21)8-16(19)13-4-2-3-11(7-13)10-18/h2-7,9H,8H2,1H3,(H,20,21)
InChIKeyFIEUGTWKBPNVLN-UHFFFAOYSA-N
XLogP2.69
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-cyanobenzoate
CID 7488457
2-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]benzoic acid
CID 10756617
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-(3-methylbutanoyl)benzonitrile
CID 58853951
3-[2-(3-phenoxyphenyl)acetyl]benzonitrile
CID 2824051
methyl 4-(3-cyanophenyl)-2,4-dioxobutanoate
CID 63990922
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760397
3-(2-cyanoacetyl)benzonitrile
CID 23423882
2-(2,4-dimethoxyphenyl)-1-phenylethanone
CID 10467591
3-cyanobenzoic acid;silver
CID 88821173
3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 37350895
3-cyano-N-(3-methoxyphenyl)benzamide
CID 2709744

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyanophenyl)-2-oxoethyl]-5-methoxybenzoic acid?
The IUPAC name of 2-[2-(3-cyanophenyl)-2-oxoethyl]-5-methoxybenzoic acid (CID 150164902) is 2-[2-(3-cyanophenyl)-2-oxoethyl]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[2-(3-cyanophenyl)-2-oxoethyl]-5-methoxybenzoic acid?
The canonical SMILES for 2-[2-(3-cyanophenyl)-2-oxoethyl]-5-methoxybenzoic acid is COc1ccc(CC(=O)c2cccc(C#N)c2)c(C(=O)O)c1.
What is the InChIKey of 2-[2-(3-cyanophenyl)-2-oxoethyl]-5-methoxybenzoic acid?
The InChIKey is FIEUGTWKBPNVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-22-14-6-5-12(15(9-14)17(20)21)8-16(19)13-4-2-3-11(7-13)10-18/h2-7,9H,8H2,1H3,(H,20,21).
What are the key properties of 2-[2-(3-cyanophenyl)-2-oxoethyl]-5-methoxybenzoic acid?
2-[2-(3-cyanophenyl)-2-oxoethyl]-5-methoxybenzoic acid has a molecular weight of 295.29 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyanophenyl)-2-oxoethyl]-5-methoxybenzoic acid is sourced from PubChem (CID 150164902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).