5-chloro-2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid

C17H16ClNO4 — CID 141008038

IUPAC5-chloro-2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid
SMILESCOc1ccc(CCC(=O)Nc2ccc(Cl)cc2C(=O)O)cc1
InChIInChI=1S/C17H16ClNO4/c1-23-13-6-2-11(3-7-13)4-9-16(20)19-15-8-5-12(18)10-14(15)17(21)22/h2-3,5-8,10H,4,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyLQHVLQHERFEPEL-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.62
Rot. Bonds6

About 5-chloro-2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid

5-chloro-2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid (PubChem CID 141008038) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is 5-chloro-2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid
PubChem CID141008038
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name5-chloro-2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid
SMILESCOc1ccc(CCC(=O)Nc2ccc(Cl)cc2C(=O)O)cc1
InChIInChI=1S/C17H16ClNO4/c1-23-13-6-2-11(3-7-13)4-9-16(20)19-15-8-5-12(18)10-14(15)17(21)22/h2-3,5-8,10H,4,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyLQHVLQHERFEPEL-UHFFFAOYSA-N
XLogP3.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]benzoic acid
CID 141007949
methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate
CID 171988189
4-chloro-2-[3-(4-methoxyphenyl)propanoylamino]-N-propan-2-ylbenzamide
CID 55807308
N-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)propanamide
CID 17173046
5-hydroxy-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoic acid
CID 578470
5-chloro-2-(4-methoxyanilino)benzoic acid
CID 13371480
5-chloro-2-[3-(4-methylphenyl)propanoylamino]benzamide
CID 75417297
5-chloro-2-[3-(2-methylphenyl)propanoylamino]benzoic acid
CID 141008006
N-(5-chloro-2-methylphenyl)-3-[2-(4-methoxyphenyl)ethylamino]propanamide
CID 109025931
N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-(3,4-dimethylphenyl)propanamide
CID 100665009
methyl 4,5-dimethoxy-2-[3-(4-methoxyphenyl)propanoylamino]benzoate
CID 5305505
N-(2-bromo-4-chlorophenyl)-2-(4-methoxyphenyl)acetamide
CID 81028782

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid?
The IUPAC name of 5-chloro-2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid (CID 141008038) is 5-chloro-2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid?
The canonical SMILES for 5-chloro-2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid is COc1ccc(CCC(=O)Nc2ccc(Cl)cc2C(=O)O)cc1.
What is the InChIKey of 5-chloro-2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid?
The InChIKey is LQHVLQHERFEPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-23-13-6-2-11(3-7-13)4-9-16(20)19-15-8-5-12(18)10-14(15)17(21)22/h2-3,5-8,10H,4,9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 5-chloro-2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid?
5-chloro-2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid has a molecular weight of 333.77 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(4-methoxyphenyl)propanoylamino]benzoic acid is sourced from PubChem (CID 141008038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).