4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid

C12H11NO5 — CID 680908

IUPAC4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid
SMILESCOC(=O)c1ccc(NC(=O)C=CC(=O)O)cc1
InChIInChI=1S/C12H11NO5/c1-18-12(17)8-2-4-9(5-3-8)13-10(14)6-7-11(15)16/h2-7H,1H3,(H,13,14)(H,15,16)
InChIKeyDBEKDAZTABHMRW-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.05
Rot. Bonds4

About 4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid

4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid (PubChem CID 680908) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid
PubChem CID680908
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid
SMILESCOC(=O)c1ccc(NC(=O)C=CC(=O)O)cc1
InChIInChI=1S/C12H11NO5/c1-18-12(17)8-2-4-9(5-3-8)13-10(14)6-7-11(15)16/h2-7H,1H3,(H,13,14)(H,15,16)
InChIKeyDBEKDAZTABHMRW-UHFFFAOYSA-N
XLogP1.05
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.05
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

methyl 4-[(4-amino-4-oxobut-2-enoyl)amino]benzoate
CID 715634
(Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid
CID 28811113
4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid
CID 771032
(Z)-but-2-enedioic acid;methyl 4-hydroxybenzoate
CID 174448050
(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid
CID 707781
4-[4-(N-hydroxy-C-methylcarbonimidoyl)anilino]-4-oxobut-2-enoic acid
CID 4195955
(E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid
CID 716975
(E)-4-[4-(ethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17234256
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
CID 118736424
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
CID 70007709

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid (CID 680908) is 4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid is COC(=O)c1ccc(NC(=O)C=CC(=O)O)cc1.
What is the InChIKey of 4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid?
The InChIKey is DBEKDAZTABHMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-18-12(17)8-2-4-9(5-3-8)13-10(14)6-7-11(15)16/h2-7H,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid?
4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid has a molecular weight of 249.22 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 680908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).