(E)-4-(2-benzoyl-4-chloroanilino)-4-oxobut-2-enoic acid

C17H12ClNO4 — CID 5383857

IUPAC(E)-4-(2-benzoyl-4-chloroanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C17H12ClNO4/c18-12-6-7-14(19-15(20)8-9-16(21)22)13(10-12)17(23)11-4-2-1-3-5-11/h1-10H,(H,19,20)(H,21,22)/b9-8+
InChIKeyWJUVDLDSMBIRKE-CMDGGOBGSA-N
MW329.74 g/mol
LogP3.15
Rot. Bonds5

About (E)-4-(2-benzoyl-4-chloroanilino)-4-oxobut-2-enoic acid

(E)-4-(2-benzoyl-4-chloroanilino)-4-oxobut-2-enoic acid (PubChem CID 5383857) has the molecular formula C17H12ClNO4 and a molecular weight of 329.74 g/mol. Its IUPAC name is (E)-4-(2-benzoyl-4-chloroanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-benzoyl-4-chloroanilino)-4-oxobut-2-enoic acid
PubChem CID5383857
Molecular FormulaC17H12ClNO4
Molecular Weight329.74 g/mol
Exact Mass329.05
IUPAC Name(E)-4-(2-benzoyl-4-chloroanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C17H12ClNO4/c18-12-6-7-14(19-15(20)8-9-16(21)22)13(10-12)17(23)11-4-2-1-3-5-11/h1-10H,(H,19,20)(H,21,22)/b9-8+
InChIKeyWJUVDLDSMBIRKE-CMDGGOBGSA-N
XLogP3.15
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 53.15
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-(2-benzoyl-4-chloroanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2-benzoyl-4-chloroanilino)-4-oxobut-2-enoic acid (CID 5383857) is (E)-4-(2-benzoyl-4-chloroanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-benzoyl-4-chloroanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2-benzoyl-4-chloroanilino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of (E)-4-(2-benzoyl-4-chloroanilino)-4-oxobut-2-enoic acid?
The InChIKey is WJUVDLDSMBIRKE-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H12ClNO4/c18-12-6-7-14(19-15(20)8-9-16(21)22)13(10-12)17(23)11-4-2-1-3-5-11/h1-10H,(H,19,20)(H,21,22)/b9-8+.
What are the key properties of (E)-4-(2-benzoyl-4-chloroanilino)-4-oxobut-2-enoic acid?
(E)-4-(2-benzoyl-4-chloroanilino)-4-oxobut-2-enoic acid has a molecular weight of 329.74 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-benzoyl-4-chloroanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 5383857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).