4-(4-chloro-2-methoxy-5-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

C14H16ClNO4 — CID 76991531

IUPAC4-(4-chloro-2-methoxy-5-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C14H16ClNO4/c1-7-5-11(12(20-4)6-10(7)15)16-13(17)8(2)9(3)14(18)19/h5-6H,1-4H3,(H,16,17)(H,18,19)
InChIKeyHPFDWIYAUYOLJA-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.02
Rot. Bonds4

About 4-(4-chloro-2-methoxy-5-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(4-chloro-2-methoxy-5-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76991531) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 4-(4-chloro-2-methoxy-5-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(4-chloro-2-methoxy-5-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76991531
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name4-(4-chloro-2-methoxy-5-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C14H16ClNO4/c1-7-5-11(12(20-4)6-10(7)15)16-13(17)8(2)9(3)14(18)19/h5-6H,1-4H3,(H,16,17)(H,18,19)
InChIKeyHPFDWIYAUYOLJA-UHFFFAOYSA-N
XLogP3.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4-chloro-2-methoxy-5-methylphenyl)oxamide
CID 108532266
N-(4-chloro-2-methoxy-5-methylphenyl)-N'-(2,6-dichlorophenyl)oxamide
CID 108532298
N-(4-acetylphenyl)-N'-(4-chloro-2-methoxy-5-methylphenyl)oxamide
CID 108514881
N-(4-chloro-2-methoxy-5-methylphenyl)-N'-methyl-N'-phenyloxamide
CID 108521016
N-(4-chloro-2-methoxy-5-methylphenyl)-2-methylcyclopropane-1-carboxamide
CID 17404105
N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxopentanamide
CID 60637672
N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(4-fluorophenyl)oxamide
CID 108512659
N-(4-bromo-2-methylphenyl)-N'-(4-chloro-2-methoxy-5-methylphenyl)oxamide
CID 108532468
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(methylamino)acetamide
CID 24702273
(2R)-2-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 41192472
2-bromo-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 107902832
N-(2-amino-5-methylphenyl)-N'-(4-chloro-2-methoxy-5-methylphenyl)oxamide
CID 108532479

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methoxy-5-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(4-chloro-2-methoxy-5-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76991531) is 4-(4-chloro-2-methoxy-5-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(4-chloro-2-methoxy-5-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(4-chloro-2-methoxy-5-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is COc1cc(Cl)c(C)cc1NC(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-(4-chloro-2-methoxy-5-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is HPFDWIYAUYOLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-7-5-11(12(20-4)6-10(7)15)16-13(17)8(2)9(3)14(18)19/h5-6H,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 4-(4-chloro-2-methoxy-5-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(4-chloro-2-methoxy-5-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 297.74 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methoxy-5-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).