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

C19H16N2O4 — CID 157435847

IUPAC2-[[3-cyano-4-(3-oxobutyl)phenyl]carbamoyl]benzoic acid
SMILESCC(=O)CCc1ccc(NC(=O)c2ccccc2C(=O)O)cc1C#N
InChIInChI=1S/C19H16N2O4/c1-12(22)6-7-13-8-9-15(10-14(13)11-20)21-18(23)16-4-2-3-5-17(16)19(24)25/h2-5,8-10H,6-7H2,1H3,(H,21,23)(H,24,25)
InChIKeyTZBPHOTYYBCFRO-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.03
Rot. Bonds6

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

2-[[3-cyano-4-(3-oxobutyl)phenyl]carbamoyl]benzoic acid (PubChem CID 157435847) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-[[3-cyano-4-(3-oxobutyl)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-cyano-4-(3-oxobutyl)phenyl]carbamoyl]benzoic acid
PubChem CID157435847
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name2-[[3-cyano-4-(3-oxobutyl)phenyl]carbamoyl]benzoic acid
SMILESCC(=O)CCc1ccc(NC(=O)c2ccccc2C(=O)O)cc1C#N
InChIInChI=1S/C19H16N2O4/c1-12(22)6-7-13-8-9-15(10-14(13)11-20)21-18(23)16-4-2-3-5-17(16)19(24)25/h2-5,8-10H,6-7H2,1H3,(H,21,23)(H,24,25)
InChIKeyTZBPHOTYYBCFRO-UHFFFAOYSA-N
XLogP3.03
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(3-oxobutyl)phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-cyano-4-(3-oxobutyl)phenyl]carbamoyl]benzoic acid (CID 157435847) is 2-[[3-cyano-4-(3-oxobutyl)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-cyano-4-(3-oxobutyl)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-cyano-4-(3-oxobutyl)phenyl]carbamoyl]benzoic acid is CC(=O)CCc1ccc(NC(=O)c2ccccc2C(=O)O)cc1C#N.
What is the InChIKey of 2-[[3-cyano-4-(3-oxobutyl)phenyl]carbamoyl]benzoic acid?
The InChIKey is TZBPHOTYYBCFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-12(22)6-7-13-8-9-15(10-14(13)11-20)21-18(23)16-4-2-3-5-17(16)19(24)25/h2-5,8-10H,6-7H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 2-[[3-cyano-4-(3-oxobutyl)phenyl]carbamoyl]benzoic acid?
2-[[3-cyano-4-(3-oxobutyl)phenyl]carbamoyl]benzoic acid has a molecular weight of 336.35 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(3-oxobutyl)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 157435847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).