ethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate

C12H13NO4 — CID 131843692

IUPACethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)Nc1ccccc1O
InChIInChI=1S/C12H13NO4/c1-2-17-12(16)8-7-11(15)13-9-5-3-4-6-10(9)14/h3-8,14H,2H2,1H3,(H,13,15)
InChIKeyGSISMHUVQUXEIL-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.45
Rot. Bonds4

About ethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate

ethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate (PubChem CID 131843692) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is ethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate
PubChem CID131843692
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Nameethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)Nc1ccccc1O
InChIInChI=1S/C12H13NO4/c1-2-17-12(16)8-7-11(15)13-9-5-3-4-6-10(9)14/h3-8,14H,2H2,1H3,(H,13,15)
InChIKeyGSISMHUVQUXEIL-UHFFFAOYSA-N
XLogP1.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-(2,3-dichloroanilino)-4-oxobut-2-enoate
CID 6239951
ethyl (E)-4-oxo-4-[2-(propan-2-ylcarbamoyl)anilino]but-2-enoate
CID 6234974
ethyl (E)-4-oxo-4-[2-(prop-2-enylcarbamoyl)anilino]but-2-enoate
CID 6233858
methyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate
CID 12621199
ethyl 4-[(2-fluorophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4928000
ethyl (E)-4-(4,5-dichloro-2-methylanilino)-4-oxobut-2-enoate
CID 21336854
ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17354114
2,2,3,3-tetrafluoropropyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate
CID 2297721
ethyl (E)-4-(3-ethoxyanilino)-4-oxobut-2-enoate
CID 17098084
2,2-dimethylpropyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate
CID 91704861
methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate
CID 851837
N'-(2-ethylphenyl)but-2-enediamide
CID 131854117

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate (CID 131843692) is ethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)Nc1ccccc1O.
What is the InChIKey of ethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate?
The InChIKey is GSISMHUVQUXEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-17-12(16)8-7-11(15)13-9-5-3-4-6-10(9)14/h3-8,14H,2H2,1H3,(H,13,15).
What are the key properties of ethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate?
ethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate has a molecular weight of 235.24 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 131843692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).