3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid

C18H16ClNO4 — CID 71951631

IUPAC3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid
SMILESCOc1ccc(Cl)cc1C=CC(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C18H16ClNO4/c1-11-3-4-13(18(22)23)10-15(11)20-17(21)8-5-12-9-14(19)6-7-16(12)24-2/h3-10H,1-2H3,(H,20,21)(H,22,23)
InChIKeyQIMRPCIMPWFZMV-UHFFFAOYSA-N
MW345.78 g/mol
LogP4.01
Rot. Bonds5

About 3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid

3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid (PubChem CID 71951631) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is 3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid
PubChem CID71951631
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Name3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid
SMILESCOc1ccc(Cl)cc1C=CC(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C18H16ClNO4/c1-11-3-4-13(18(22)23)10-15(11)20-17(21)8-5-12-9-14(19)6-7-16(12)24-2/h3-10H,1-2H3,(H,20,21)(H,22,23)
InChIKeyQIMRPCIMPWFZMV-UHFFFAOYSA-N
XLogP4.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 682471
2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid
CID 17296321
methyl 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methylbenzoate
CID 7669545
(E)-3-(5-chloro-2-methoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 17340973
3-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-4-hydroxybenzoic acid
CID 108753993
(E)-N-(3-acetylphenyl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 17171618
(E)-3-(5-chloro-2-methoxyphenyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
CID 17342181
3-(5-chloro-2-methoxyphenyl)-N-ethylprop-2-enamide
CID 75268042
(E)-3-(5-chloro-2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 47300635
2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 55874184
(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 55908719
3-(but-2-enoylamino)-4-methoxybenzoic acid
CID 77004878

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid (CID 71951631) is 3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid is COc1ccc(Cl)cc1C=CC(=O)Nc1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid?
The InChIKey is QIMRPCIMPWFZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4/c1-11-3-4-13(18(22)23)10-15(11)20-17(21)8-5-12-9-14(19)6-7-16(12)24-2/h3-10H,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid?
3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid has a molecular weight of 345.78 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid is sourced from PubChem (CID 71951631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).