2-[[3-(3-oxobutanoylamino)phenyl]carbamoyl]benzoic acid

C18H16N2O5 — CID 139947577

IUPAC2-[[3-(3-oxobutanoylamino)phenyl]carbamoyl]benzoic acid
SMILESCC(=O)CC(=O)Nc1cccc(NC(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C18H16N2O5/c1-11(21)9-16(22)19-12-5-4-6-13(10-12)20-17(23)14-7-2-3-8-15(14)18(24)25/h2-8,10H,9H2,1H3,(H,19,22)(H,20,23)(H,24,25)
InChIKeyVJBJQNBRDLWJKK-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.55
Rot. Bonds6

About 2-[[3-(3-oxobutanoylamino)phenyl]carbamoyl]benzoic acid

2-[[3-(3-oxobutanoylamino)phenyl]carbamoyl]benzoic acid (PubChem CID 139947577) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-[[3-(3-oxobutanoylamino)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-(3-oxobutanoylamino)phenyl]carbamoyl]benzoic acid
PubChem CID139947577
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name2-[[3-(3-oxobutanoylamino)phenyl]carbamoyl]benzoic acid
SMILESCC(=O)CC(=O)Nc1cccc(NC(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C18H16N2O5/c1-11(21)9-16(22)19-12-5-4-6-13(10-12)20-17(23)14-7-2-3-8-15(14)18(24)25/h2-8,10H,9H2,1H3,(H,19,22)(H,20,23)(H,24,25)
InChIKeyVJBJQNBRDLWJKK-UHFFFAOYSA-N
XLogP2.55
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(3-ethylphenyl)carbamoyl]benzoic acid;propan-2-one
CID 123349577
2-[[3-(ethylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 17230631
3-oxo-N-phenylbutanamide
CID 161275903
2-[[3-[[2-(2-methylphenoxy)acetyl]amino]phenyl]carbamoyl]benzoic acid
CID 3306874
2-[(3-prop-1-en-2-ylphenyl)carbamoyl]benzoic acid
CID 118900341
acetic acid;3-oxo-N-phenylbutanamide
CID 160598921
2-[(3-ethoxyphenyl)carbamoyl]benzoic acid
CID 17098079
2-[(3-ethanimidoylphenyl)carbamoyl]benzoic acid
CID 118900222
2-[(3-methoxycarbonylphenyl)carbamoyl]benzoic acid
CID 746419
2-[(3-acetyl-4-chlorophenyl)carbamoyl]benzoic acid
CID 85472718
N-methyl-3-(3-oxobutanoylamino)benzamide
CID 18072215
2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895638

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-oxobutanoylamino)phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-(3-oxobutanoylamino)phenyl]carbamoyl]benzoic acid (CID 139947577) is 2-[[3-(3-oxobutanoylamino)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-(3-oxobutanoylamino)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-(3-oxobutanoylamino)phenyl]carbamoyl]benzoic acid is CC(=O)CC(=O)Nc1cccc(NC(=O)c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[[3-(3-oxobutanoylamino)phenyl]carbamoyl]benzoic acid?
The InChIKey is VJBJQNBRDLWJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-11(21)9-16(22)19-12-5-4-6-13(10-12)20-17(23)14-7-2-3-8-15(14)18(24)25/h2-8,10H,9H2,1H3,(H,19,22)(H,20,23)(H,24,25).
What are the key properties of 2-[[3-(3-oxobutanoylamino)phenyl]carbamoyl]benzoic acid?
2-[[3-(3-oxobutanoylamino)phenyl]carbamoyl]benzoic acid has a molecular weight of 340.34 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-oxobutanoylamino)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 139947577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).