2-chloro-6-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid

C18H16ClNO5 — CID 77378923

IUPAC2-chloro-6-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid
SMILESCOc1ccc(C=CC(=O)Nc2cccc(Cl)c2C(=O)O)cc1OC
InChIInChI=1S/C18H16ClNO5/c1-24-14-8-6-11(10-15(14)25-2)7-9-16(21)20-13-5-3-4-12(19)17(13)18(22)23/h3-10H,1-2H3,(H,20,21)(H,22,23)
InChIKeyWAKKOPHSDPURKJ-UHFFFAOYSA-N
MW361.78 g/mol
LogP3.71
Rot. Bonds6

About 2-chloro-6-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid

2-chloro-6-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid (PubChem CID 77378923) has the molecular formula C18H16ClNO5 and a molecular weight of 361.78 g/mol. Its IUPAC name is 2-chloro-6-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-6-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid
PubChem CID77378923
Molecular FormulaC18H16ClNO5
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Name2-chloro-6-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid
SMILESCOc1ccc(C=CC(=O)Nc2cccc(Cl)c2C(=O)O)cc1OC
InChIInChI=1S/C18H16ClNO5/c1-24-14-8-6-11(10-15(14)25-2)7-9-16(21)20-13-5-3-4-12(19)17(13)18(22)23/h3-10H,1-2H3,(H,20,21)(H,22,23)
InChIKeyWAKKOPHSDPURKJ-UHFFFAOYSA-N
XLogP3.71
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-[(E)-3-(3-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67340370
N-(2,3-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 76859978
N-(2-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5073679
(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6240014
N-(2-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3270628
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 26694298
3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide
CID 34585271
(E)-N-[4-bromo-2-(2-chlorobenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2248694
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 6234232
3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 4132324
(E)-3-(3-chloro-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 51057386
N-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 732460

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid?
The IUPAC name of 2-chloro-6-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid (CID 77378923) is 2-chloro-6-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-6-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid?
The canonical SMILES for 2-chloro-6-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid is COc1ccc(C=CC(=O)Nc2cccc(Cl)c2C(=O)O)cc1OC.
What is the InChIKey of 2-chloro-6-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid?
The InChIKey is WAKKOPHSDPURKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO5/c1-24-14-8-6-11(10-15(14)25-2)7-9-16(21)20-13-5-3-4-12(19)17(13)18(22)23/h3-10H,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-chloro-6-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid?
2-chloro-6-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid has a molecular weight of 361.78 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid is sourced from PubChem (CID 77378923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).