5-chloro-2-[3-(2-methylphenyl)propanoylamino]benzoic acid

C17H16ClNO3 — CID 141008006

IUPAC5-chloro-2-[3-(2-methylphenyl)propanoylamino]benzoic acid
SMILESCc1ccccc1CCC(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C17H16ClNO3/c1-11-4-2-3-5-12(11)6-9-16(20)19-15-8-7-13(18)10-14(15)17(21)22/h2-5,7-8,10H,6,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyJXJWKZRRVRUBII-UHFFFAOYSA-N
MW317.77 g/mol
LogP3.92
Rot. Bonds5

About 5-chloro-2-[3-(2-methylphenyl)propanoylamino]benzoic acid

5-chloro-2-[3-(2-methylphenyl)propanoylamino]benzoic acid (PubChem CID 141008006) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is 5-chloro-2-[3-(2-methylphenyl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[3-(2-methylphenyl)propanoylamino]benzoic acid
PubChem CID141008006
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name5-chloro-2-[3-(2-methylphenyl)propanoylamino]benzoic acid
SMILESCc1ccccc1CCC(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C17H16ClNO3/c1-11-4-2-3-5-12(11)6-9-16(20)19-15-8-7-13(18)10-14(15)17(21)22/h2-5,7-8,10H,6,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyJXJWKZRRVRUBII-UHFFFAOYSA-N
XLogP3.92
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 ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-[[2-(2-methoxyphenyl)acetyl]amino]benzoic acid
CID 2233630
5-hydroxy-2-[[2-(2-methylphenyl)acetyl]amino]benzoic acid
CID 61406202
N-(2,4-dichlorophenyl)-3-[(2-methylphenyl)methylamino]propanamide
CID 109019394
5-chloro-2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid
CID 141008038
methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate
CID 171988189
3-[3-(2-methylphenyl)propanoylamino]thiophene-2-carboxylic acid
CID 62367247
N-(4-chloro-2-methylphenyl)-2-[(2-methylphenyl)methylamino]acetamide
CID 108996571
2-[(2-aminoacetyl)amino]-5-chlorobenzoic acid
CID 61158198
N'-(4-chloro-2-methylphenyl)-N-[(2-methylphenyl)methyl]propanediamide
CID 108945452
N-(2,4-dichlorophenyl)-2-[(2-methylphenyl)methylamino]acetamide
CID 108996624
5-chloro-2-(2-ethyl-6-methylanilino)benzoic acid
CID 63528499
N-(5-chloro-2-methylphenyl)-2-(2-methylphenyl)acetamide
CID 8624306

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(2-methylphenyl)propanoylamino]benzoic acid?
The IUPAC name of 5-chloro-2-[3-(2-methylphenyl)propanoylamino]benzoic acid (CID 141008006) is 5-chloro-2-[3-(2-methylphenyl)propanoylamino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[3-(2-methylphenyl)propanoylamino]benzoic acid?
The canonical SMILES for 5-chloro-2-[3-(2-methylphenyl)propanoylamino]benzoic acid is Cc1ccccc1CCC(=O)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[3-(2-methylphenyl)propanoylamino]benzoic acid?
The InChIKey is JXJWKZRRVRUBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-11-4-2-3-5-12(11)6-9-16(20)19-15-8-7-13(18)10-14(15)17(21)22/h2-5,7-8,10H,6,9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 5-chloro-2-[3-(2-methylphenyl)propanoylamino]benzoic acid?
5-chloro-2-[3-(2-methylphenyl)propanoylamino]benzoic acid has a molecular weight of 317.77 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(2-methylphenyl)propanoylamino]benzoic acid is sourced from PubChem (CID 141008006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).