(Z)-4-(5-tert-butyl-2-hydroxyanilino)-4-oxobut-2-enoic acid

C14H17NO4 — CID 101041653

IUPAC(Z)-4-(5-tert-butyl-2-hydroxyanilino)-4-oxobut-2-enoic acid
SMILESCC(C)(C)c1ccc(O)c(NC(=O)/C=C\C(=O)O)c1
InChIInChI=1S/C14H17NO4/c1-14(2,3)9-4-5-11(16)10(8-9)15-12(17)6-7-13(18)19/h4-8,16H,1-3H3,(H,15,17)(H,18,19)/b7-6-
InChIKeyKKJRUYSZRUEXMW-SREVYHEPSA-N
MW263.29 g/mol
LogP2.27
Rot. Bonds3

About (Z)-4-(5-tert-butyl-2-hydroxyanilino)-4-oxobut-2-enoic acid

(Z)-4-(5-tert-butyl-2-hydroxyanilino)-4-oxobut-2-enoic acid (PubChem CID 101041653) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (Z)-4-(5-tert-butyl-2-hydroxyanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(5-tert-butyl-2-hydroxyanilino)-4-oxobut-2-enoic acid
PubChem CID101041653
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(Z)-4-(5-tert-butyl-2-hydroxyanilino)-4-oxobut-2-enoic acid
SMILESCC(C)(C)c1ccc(O)c(NC(=O)/C=C\C(=O)O)c1
InChIInChI=1S/C14H17NO4/c1-14(2,3)9-4-5-11(16)10(8-9)15-12(17)6-7-13(18)19/h4-8,16H,1-3H3,(H,15,17)(H,18,19)/b7-6-
InChIKeyKKJRUYSZRUEXMW-SREVYHEPSA-N
XLogP2.27
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-4-(5-tert-butyl-2-hydroxyanilino)-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

N,N'-bis(5-tert-butyl-2-hydroxyphenyl)oxamide
CID 10524086
(Z)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoic acid
CID 18877712
(Z)-4-(5-tert-butyl-2-hydroxyanilino)pent-3-en-2-one
CID 139061491
N-(5-tert-butyl-2-hydroxyphenyl)pentanamide
CID 29265334
N-(5-tert-butyl-2-hydroxyphenyl)tetradecanamide
CID 58819419
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
N-(5-tert-butyl-2-hydroxyphenyl)-4-methoxybutanamide
CID 47266829
(2R)-2-acetamido-N-(5-tert-butyl-2-hydroxyphenyl)-3-methylbutanamide
CID 51922854
4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
CID 1068901
(E)-4-[4-[1-[4-[[(E)-3-carboxyprop-2-enoyl]amino]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylanilino]-4-oxobut-2-enoic acid
CID 155460071
N-(5-tert-butyl-2-hydroxyphenyl)-3,4-dimethylbenzamide
CID 51573262
N-(5-tert-butyl-2-hydroxyphenyl)-3-chloro-4-hydroxybenzamide
CID 29265235

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(5-tert-butyl-2-hydroxyanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(5-tert-butyl-2-hydroxyanilino)-4-oxobut-2-enoic acid (CID 101041653) is (Z)-4-(5-tert-butyl-2-hydroxyanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(5-tert-butyl-2-hydroxyanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(5-tert-butyl-2-hydroxyanilino)-4-oxobut-2-enoic acid is CC(C)(C)c1ccc(O)c(NC(=O)/C=C\C(=O)O)c1.
What is the InChIKey of (Z)-4-(5-tert-butyl-2-hydroxyanilino)-4-oxobut-2-enoic acid?
The InChIKey is KKJRUYSZRUEXMW-SREVYHEPSA-N. The full InChI is InChI=1S/C14H17NO4/c1-14(2,3)9-4-5-11(16)10(8-9)15-12(17)6-7-13(18)19/h4-8,16H,1-3H3,(H,15,17)(H,18,19)/b7-6-.
What are the key properties of (Z)-4-(5-tert-butyl-2-hydroxyanilino)-4-oxobut-2-enoic acid?
(Z)-4-(5-tert-butyl-2-hydroxyanilino)-4-oxobut-2-enoic acid has a molecular weight of 263.29 g/mol, XLogP of 2.27, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(5-tert-butyl-2-hydroxyanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 101041653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).