2-[(4-butyl-3-cyanophenyl)carbamoyl]benzoic acid

C19H18N2O3 — CID 90451445

IUPAC2-[(4-butyl-3-cyanophenyl)carbamoyl]benzoic acid
SMILESCCCCc1ccc(NC(=O)c2ccccc2C(=O)O)cc1C#N
InChIInChI=1S/C19H18N2O3/c1-2-3-6-13-9-10-15(11-14(13)12-20)21-18(22)16-7-4-5-8-17(16)19(23)24/h4-5,7-11H,2-3,6H2,1H3,(H,21,22)(H,23,24)
InChIKeyAGJPQRUVVFJHLY-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.85
Rot. Bonds6

About 2-[(4-butyl-3-cyanophenyl)carbamoyl]benzoic acid

2-[(4-butyl-3-cyanophenyl)carbamoyl]benzoic acid (PubChem CID 90451445) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[(4-butyl-3-cyanophenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-butyl-3-cyanophenyl)carbamoyl]benzoic acid
PubChem CID90451445
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name2-[(4-butyl-3-cyanophenyl)carbamoyl]benzoic acid
SMILESCCCCc1ccc(NC(=O)c2ccccc2C(=O)O)cc1C#N
InChIInChI=1S/C19H18N2O3/c1-2-3-6-13-9-10-15(11-14(13)12-20)21-18(22)16-7-4-5-8-17(16)19(23)24/h4-5,7-11H,2-3,6H2,1H3,(H,21,22)(H,23,24)
InChIKeyAGJPQRUVVFJHLY-UHFFFAOYSA-N
XLogP3.85
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 157435847
2-[(4-butyl-3-carbamoylphenyl)carbamoyl]benzoic acid
CID 118894327
2-[(3-cyano-4-propan-2-yloxyphenyl)carbamoyl]benzoic acid
CID 85471400
2-[(4-cyano-3-methoxyphenyl)carbamoyl]benzoic acid
CID 85473077
2-butyl-N-phenylbenzamide
CID 3695058
2-[[3-fluoro-4-(3-hydroxypropyl)phenyl]carbamoyl]benzoic acid
CID 85473078
2-[[4-(butylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 17195127
5-[1-(2-prop-1-en-2-ylphenyl)ethenylamino]-2-propylbenzonitrile
CID 166763275
2-[[4-(propylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 17218704
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
2-[(4-decoxyphenyl)carbamoyl]benzoic acid
CID 51001456
2-amino-N-(3,4-dicyanophenyl)-3-methylbenzamide
CID 107786827

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-3-cyanophenyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(4-butyl-3-cyanophenyl)carbamoyl]benzoic acid (CID 90451445) is 2-[(4-butyl-3-cyanophenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(4-butyl-3-cyanophenyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(4-butyl-3-cyanophenyl)carbamoyl]benzoic acid is CCCCc1ccc(NC(=O)c2ccccc2C(=O)O)cc1C#N.
What is the InChIKey of 2-[(4-butyl-3-cyanophenyl)carbamoyl]benzoic acid?
The InChIKey is AGJPQRUVVFJHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-2-3-6-13-9-10-15(11-14(13)12-20)21-18(22)16-7-4-5-8-17(16)19(23)24/h4-5,7-11H,2-3,6H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[(4-butyl-3-cyanophenyl)carbamoyl]benzoic acid?
2-[(4-butyl-3-cyanophenyl)carbamoyl]benzoic acid has a molecular weight of 322.36 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-3-cyanophenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 90451445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).