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

C17H16ClNO4 — CID 141007935

IUPAC4-chloro-3-[3-(3-methoxyphenyl)propanoylamino]benzoic acid
SMILESCOc1cccc(CCC(=O)Nc2cc(C(=O)O)ccc2Cl)c1
InChIInChI=1S/C17H16ClNO4/c1-23-13-4-2-3-11(9-13)5-8-16(20)19-15-10-12(17(21)22)6-7-14(15)18/h2-4,6-7,9-10H,5,8H2,1H3,(H,19,20)(H,21,22)
InChIKeyYOPUEEDFPFLWDV-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.62
Rot. Bonds6

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

4-chloro-3-[3-(3-methoxyphenyl)propanoylamino]benzoic acid (PubChem CID 141007935) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is 4-chloro-3-[3-(3-methoxyphenyl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[3-(3-methoxyphenyl)propanoylamino]benzoic acid
PubChem CID141007935
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name4-chloro-3-[3-(3-methoxyphenyl)propanoylamino]benzoic acid
SMILESCOc1cccc(CCC(=O)Nc2cc(C(=O)O)ccc2Cl)c1
InChIInChI=1S/C17H16ClNO4/c1-23-13-4-2-3-11(9-13)5-8-16(20)19-15-10-12(17(21)22)6-7-14(15)18/h2-4,6-7,9-10H,5,8H2,1H3,(H,19,20)(H,21,22)
InChIKeyYOPUEEDFPFLWDV-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

methyl 4-chloro-3-[[2-[2-(3-methoxyphenyl)ethylamino]acetyl]amino]benzoate
CID 109000946
N-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methoxyphenyl)propanamide
CID 35425039
N-(5-bromo-2-chlorophenyl)-2-(3-methoxyphenyl)acetamide
CID 62909620
2,6-dichloro-4-[3-(3-methoxyphenyl)propanoyl]benzoic acid
CID 167567818
4-[3-[1-(3-methoxyphenyl)propan-2-ylamino]-3-oxopropyl]benzoic acid
CID 119185222
N-(7-benzyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)-3-(3-methoxyphenyl)propanamide
CID 112533666
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
methyl 4-chloro-3-[3-[2-(4-methoxyphenyl)ethylamino]propanoylamino]benzoate
CID 109025961
3-(3-methoxyphenyl)-N-[2-(piperidine-1-carbonyl)phenyl]propanamide
CID 35279052
N-butan-2-yl-3-(3-methoxyphenyl)propanamide
CID 60707029
3-chloro-4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 102670098
methyl 4-chloro-3-(3-thiophen-3-ylpropanoylamino)benzoate
CID 39952261

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-(3-methoxyphenyl)propanoylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[3-(3-methoxyphenyl)propanoylamino]benzoic acid (CID 141007935) is 4-chloro-3-[3-(3-methoxyphenyl)propanoylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[3-(3-methoxyphenyl)propanoylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[3-(3-methoxyphenyl)propanoylamino]benzoic acid is COc1cccc(CCC(=O)Nc2cc(C(=O)O)ccc2Cl)c1.
What is the InChIKey of 4-chloro-3-[3-(3-methoxyphenyl)propanoylamino]benzoic acid?
The InChIKey is YOPUEEDFPFLWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-23-13-4-2-3-11(9-13)5-8-16(20)19-15-10-12(17(21)22)6-7-14(15)18/h2-4,6-7,9-10H,5,8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-chloro-3-[3-(3-methoxyphenyl)propanoylamino]benzoic acid?
4-chloro-3-[3-(3-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 4-chloro-3-[3-(3-methoxyphenyl)propanoylamino]benzoic acid is sourced from PubChem (CID 141007935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).