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

C16H12N2O4 — CID 85473077

IUPAC2-[(4-cyano-3-methoxyphenyl)carbamoyl]benzoic acid
SMILESCOc1cc(NC(=O)c2ccccc2C(=O)O)ccc1C#N
InChIInChI=1S/C16H12N2O4/c1-22-14-8-11(7-6-10(14)9-17)18-15(19)12-4-2-3-5-13(12)16(20)21/h2-8H,1H3,(H,18,19)(H,20,21)
InChIKeyRNSZHGOWXAGCNX-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.52
Rot. Bonds4

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

2-[(4-cyano-3-methoxyphenyl)carbamoyl]benzoic acid (PubChem CID 85473077) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-[(4-cyano-3-methoxyphenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-cyano-3-methoxyphenyl)carbamoyl]benzoic acid
PubChem CID85473077
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name2-[(4-cyano-3-methoxyphenyl)carbamoyl]benzoic acid
SMILESCOc1cc(NC(=O)c2ccccc2C(=O)O)ccc1C#N
InChIInChI=1S/C16H12N2O4/c1-22-14-8-11(7-6-10(14)9-17)18-15(19)12-4-2-3-5-13(12)16(20)21/h2-8H,1H3,(H,18,19)(H,20,21)
InChIKeyRNSZHGOWXAGCNX-UHFFFAOYSA-N
XLogP2.52
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-cyano-4-propan-2-yloxyphenyl)carbamoyl]benzoic acid
CID 85471400
2-[[3-cyano-4-(3-oxobutyl)phenyl]carbamoyl]benzoic acid
CID 157435847
2-[(4-butyl-3-cyanophenyl)carbamoyl]benzoic acid
CID 90451445
3-cyano-4-methoxy-N-phenylbenzamide
CID 18626252
2-[(3-methoxycarbonylphenyl)carbamoyl]benzoic acid
CID 746419
N-(3,4-dimethoxyphenyl)-2-hydroxybenzamide
CID 18105958
2-[(2-methoxyphenyl)carbamoyl]benzoic acid
CID 762850
N-(3-cyano-4-methoxyphenyl)acetamide
CID 5070081
N-(3,4-dicyanophenyl)-2-(methylamino)benzamide
CID 107791441
2-[(4-carboxyphenyl)carbamoyl]benzoic acid
CID 746560
N-(3-chloro-4-cyanophenyl)-2-phenoxybenzamide
CID 1150855
2-cyano-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 167831780

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-3-methoxyphenyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(4-cyano-3-methoxyphenyl)carbamoyl]benzoic acid (CID 85473077) is 2-[(4-cyano-3-methoxyphenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(4-cyano-3-methoxyphenyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(4-cyano-3-methoxyphenyl)carbamoyl]benzoic acid is COc1cc(NC(=O)c2ccccc2C(=O)O)ccc1C#N.
What is the InChIKey of 2-[(4-cyano-3-methoxyphenyl)carbamoyl]benzoic acid?
The InChIKey is RNSZHGOWXAGCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-22-14-8-11(7-6-10(14)9-17)18-15(19)12-4-2-3-5-13(12)16(20)21/h2-8H,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(4-cyano-3-methoxyphenyl)carbamoyl]benzoic acid?
2-[(4-cyano-3-methoxyphenyl)carbamoyl]benzoic acid has a molecular weight of 296.28 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-3-methoxyphenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 85473077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).