(E)-4-oxo-4-(2-phenylanilino)but-2-enoic acid

C16H13NO3 — CID 869886

IUPAC(E)-4-oxo-4-(2-phenylanilino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C16H13NO3/c18-15(10-11-16(19)20)17-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-11H,(H,17,18)(H,19,20)/b11-10+
InChIKeySXUBNRPBRXDJNF-ZHACJKMWSA-N
MW267.28 g/mol
LogP2.93
Rot. Bonds4

About (E)-4-oxo-4-(2-phenylanilino)but-2-enoic acid

(E)-4-oxo-4-(2-phenylanilino)but-2-enoic acid (PubChem CID 869886) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is (E)-4-oxo-4-(2-phenylanilino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(2-phenylanilino)but-2-enoic acid
PubChem CID869886
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name(E)-4-oxo-4-(2-phenylanilino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C16H13NO3/c18-15(10-11-16(19)20)17-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-11H,(H,17,18)(H,19,20)/b11-10+
InChIKeySXUBNRPBRXDJNF-ZHACJKMWSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(2-phenylanilino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(2-phenylanilino)but-2-enoic acid (CID 869886) is (E)-4-oxo-4-(2-phenylanilino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(2-phenylanilino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(2-phenylanilino)but-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of (E)-4-oxo-4-(2-phenylanilino)but-2-enoic acid?
The InChIKey is SXUBNRPBRXDJNF-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H13NO3/c18-15(10-11-16(19)20)17-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-11H,(H,17,18)(H,19,20)/b11-10+.
What are the key properties of (E)-4-oxo-4-(2-phenylanilino)but-2-enoic acid?
(E)-4-oxo-4-(2-phenylanilino)but-2-enoic acid has a molecular weight of 267.28 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(2-phenylanilino)but-2-enoic acid is sourced from PubChem (CID 869886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).