5-chloro-2-[(2-methyl-3-phenylpropanoyl)amino]benzoic acid

C17H16ClNO3 — CID 11573282

IUPAC5-chloro-2-[(2-methyl-3-phenylpropanoyl)amino]benzoic acid
SMILESCC(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C17H16ClNO3/c1-11(9-12-5-3-2-4-6-12)16(20)19-15-8-7-13(18)10-14(15)17(21)22/h2-8,10-11H,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyNMVOUGNPVVJWHF-UHFFFAOYSA-N
MW317.77 g/mol
LogP3.86
Rot. Bonds5

About 5-chloro-2-[(2-methyl-3-phenylpropanoyl)amino]benzoic acid

5-chloro-2-[(2-methyl-3-phenylpropanoyl)amino]benzoic acid (PubChem CID 11573282) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is 5-chloro-2-[(2-methyl-3-phenylpropanoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[(2-methyl-3-phenylpropanoyl)amino]benzoic acid
PubChem CID11573282
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name5-chloro-2-[(2-methyl-3-phenylpropanoyl)amino]benzoic acid
SMILESCC(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C17H16ClNO3/c1-11(9-12-5-3-2-4-6-12)16(20)19-15-8-7-13(18)10-14(15)17(21)22/h2-8,10-11H,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyNMVOUGNPVVJWHF-UHFFFAOYSA-N
XLogP3.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-methyl-3-phenylpropanoyl)amino]benzoic acid?
The IUPAC name of 5-chloro-2-[(2-methyl-3-phenylpropanoyl)amino]benzoic acid (CID 11573282) is 5-chloro-2-[(2-methyl-3-phenylpropanoyl)amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[(2-methyl-3-phenylpropanoyl)amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[(2-methyl-3-phenylpropanoyl)amino]benzoic acid is CC(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[(2-methyl-3-phenylpropanoyl)amino]benzoic acid?
The InChIKey is NMVOUGNPVVJWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-11(9-12-5-3-2-4-6-12)16(20)19-15-8-7-13(18)10-14(15)17(21)22/h2-8,10-11H,9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 5-chloro-2-[(2-methyl-3-phenylpropanoyl)amino]benzoic acid?
5-chloro-2-[(2-methyl-3-phenylpropanoyl)amino]benzoic acid has a molecular weight of 317.77 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2-methyl-3-phenylpropanoyl)amino]benzoic acid is sourced from PubChem (CID 11573282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).