4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoic acid

C12H12ClNO5 — CID 2803499

IUPAC4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoic acid
SMILESCOc1cc(OC)c(NC(=O)C=CC(=O)O)cc1Cl
InChIInChI=1S/C12H12ClNO5/c1-18-9-6-10(19-2)8(5-7(9)13)14-11(15)3-4-12(16)17/h3-6H,1-2H3,(H,14,15)(H,16,17)
InChIKeyOMMWQXYUXSUUCA-UHFFFAOYSA-N
MW285.68 g/mol
LogP1.94
Rot. Bonds5

About 4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoic acid

4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoic acid (PubChem CID 2803499) has the molecular formula C12H12ClNO5 and a molecular weight of 285.68 g/mol. Its IUPAC name is 4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoic acid
PubChem CID2803499
Molecular FormulaC12H12ClNO5
Molecular Weight285.68 g/mol
Exact Mass285.04
IUPAC Name4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoic acid
SMILESCOc1cc(OC)c(NC(=O)C=CC(=O)O)cc1Cl
InChIInChI=1S/C12H12ClNO5/c1-18-9-6-10(19-2)8(5-7(9)13)14-11(15)3-4-12(16)17/h3-6H,1-2H3,(H,14,15)(H,16,17)
InChIKeyOMMWQXYUXSUUCA-UHFFFAOYSA-N
XLogP1.94
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.68
LogP ≤ 51.94
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

(E)-4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoate
CID 6928919
N-(4-chloro-2,5-dimethoxyphenyl)but-2-enamide
CID 2839569
methyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 17173078
(2E,4E)-N-(4-chloro-2,5-dimethoxyphenyl)hexa-2,4-dienamide
CID 9439076
N-(5-chloro-2,4-dimethoxyphenyl)-2-methoxyacetamide
CID 836298
N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 43616303
N-(4-chloro-2,5-dimethoxyphenyl)-3-methylbut-2-enamide
CID 19177485
N-(5-chloro-2,4-dimethoxyphenyl)benzamide
CID 835257
(E)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 16594479
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 84551958
2-amino-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 24690060
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 1181184

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoic acid (CID 2803499) is 4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoic acid is COc1cc(OC)c(NC(=O)C=CC(=O)O)cc1Cl.
What is the InChIKey of 4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoic acid?
The InChIKey is OMMWQXYUXSUUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO5/c1-18-9-6-10(19-2)8(5-7(9)13)14-11(15)3-4-12(16)17/h3-6H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoic acid?
4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoic acid has a molecular weight of 285.68 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 2803499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).