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

C17H15NO4 — CID 711768

IUPAC(E)-4-oxo-4-(4-phenylmethoxyanilino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H15NO4/c19-16(10-11-17(20)21)18-14-6-8-15(9-7-14)22-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,18,19)(H,20,21)/b11-10+
InChIKeyJCERXBPZYFMHAK-ZHACJKMWSA-N
MW297.31 g/mol
LogP2.84
Rot. Bonds6

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

(E)-4-oxo-4-(4-phenylmethoxyanilino)but-2-enoic acid (PubChem CID 711768) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is (E)-4-oxo-4-(4-phenylmethoxyanilino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(4-phenylmethoxyanilino)but-2-enoic acid
PubChem CID711768
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name(E)-4-oxo-4-(4-phenylmethoxyanilino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H15NO4/c19-16(10-11-17(20)21)18-14-6-8-15(9-7-14)22-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,18,19)(H,20,21)/b11-10+
InChIKeyJCERXBPZYFMHAK-ZHACJKMWSA-N
XLogP2.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-phenylmethoxyanilino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(4-phenylmethoxyanilino)but-2-enoic acid (CID 711768) is (E)-4-oxo-4-(4-phenylmethoxyanilino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(4-phenylmethoxyanilino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(4-phenylmethoxyanilino)but-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (E)-4-oxo-4-(4-phenylmethoxyanilino)but-2-enoic acid?
The InChIKey is JCERXBPZYFMHAK-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H15NO4/c19-16(10-11-17(20)21)18-14-6-8-15(9-7-14)22-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,18,19)(H,20,21)/b11-10+.
What are the key properties of (E)-4-oxo-4-(4-phenylmethoxyanilino)but-2-enoic acid?
(E)-4-oxo-4-(4-phenylmethoxyanilino)but-2-enoic acid has a molecular weight of 297.31 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(4-phenylmethoxyanilino)but-2-enoic acid is sourced from PubChem (CID 711768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).