(E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid

C11H11NO4 — CID 107699575

IUPAC(E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid
SMILESCc1ccc(NC(=O)/C=C/C(=O)O)cc1O
InChIInChI=1S/C11H11NO4/c1-7-2-3-8(6-9(7)13)12-10(14)4-5-11(15)16/h2-6,13H,1H3,(H,12,14)(H,15,16)/b5-4+
InChIKeyXXEYDNZEHNIGOG-SNAWJCMRSA-N
MW221.21 g/mol
LogP1.28
Rot. Bonds3

About (E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid

(E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid (PubChem CID 107699575) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid
PubChem CID107699575
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid
SMILESCc1ccc(NC(=O)/C=C/C(=O)O)cc1O
InChIInChI=1S/C11H11NO4/c1-7-2-3-8(6-9(7)13)12-10(14)4-5-11(15)16/h2-6,13H,1H3,(H,12,14)(H,15,16)/b5-4+
InChIKeyXXEYDNZEHNIGOG-SNAWJCMRSA-N
XLogP1.28
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic 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-(3-hydroxy-4-methylphenyl)-3-phenylprop-2-enamide
CID 837187
(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
CID 28811119
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide
CID 87259063
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
4-[(2,3-dimethylquinoxalin-6-yl)amino]-4-oxobut-2-enoic acid
CID 3401413
(Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid
CID 70362896
(Z)-4-(2,4-dihydroxy-6-methylanilino)-4-oxobut-2-enoic acid
CID 144523283
4-(naphthalen-2-ylamino)-4-oxobut-2-enoic acid
CID 740391
(Z)-N-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide
CID 71511657
4-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylphenolate
CID 54731669
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
CID 118736424
(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
CID 70007709

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid (CID 107699575) is (E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid is Cc1ccc(NC(=O)/C=C/C(=O)O)cc1O.
What is the InChIKey of (E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid?
The InChIKey is XXEYDNZEHNIGOG-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H11NO4/c1-7-2-3-8(6-9(7)13)12-10(14)4-5-11(15)16/h2-6,13H,1H3,(H,12,14)(H,15,16)/b5-4+.
What are the key properties of (E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid?
(E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid has a molecular weight of 221.21 g/mol, XLogP of 1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 107699575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).