(E)-4-(4-bromophenyl)-4-oxo-N-phenylbut-2-enamide

C16H12BrNO2 — CID 71654500

IUPAC(E)-4-(4-bromophenyl)-4-oxo-N-phenylbut-2-enamide
SMILESO=C(/C=C/C(=O)c1ccc(Br)cc1)Nc1ccccc1
InChIInChI=1S/C16H12BrNO2/c17-13-8-6-12(7-9-13)15(19)10-11-16(20)18-14-4-2-1-3-5-14/h1-11H,(H,18,20)/b11-10+
InChIKeySUNWHCVQVFJPEA-ZHACJKMWSA-N
MW330.18 g/mol
LogP3.83
Rot. Bonds4

About (E)-4-(4-bromophenyl)-4-oxo-N-phenylbut-2-enamide

(E)-4-(4-bromophenyl)-4-oxo-N-phenylbut-2-enamide (PubChem CID 71654500) has the molecular formula C16H12BrNO2 and a molecular weight of 330.18 g/mol. Its IUPAC name is (E)-4-(4-bromophenyl)-4-oxo-N-phenylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-(4-bromophenyl)-4-oxo-N-phenylbut-2-enamide
PubChem CID71654500
Molecular FormulaC16H12BrNO2
Molecular Weight330.18 g/mol
Exact Mass329.01
IUPAC Name(E)-4-(4-bromophenyl)-4-oxo-N-phenylbut-2-enamide
SMILESO=C(/C=C/C(=O)c1ccc(Br)cc1)Nc1ccccc1
InChIInChI=1S/C16H12BrNO2/c17-13-8-6-12(7-9-13)15(19)10-11-16(20)18-14-4-2-1-3-5-14/h1-11H,(H,18,20)/b11-10+
InChIKeySUNWHCVQVFJPEA-ZHACJKMWSA-N
XLogP3.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.83
H-Bond Donors ≤ 51
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-(4-bromophenyl)-4-oxo-N-phenylbut-2-enamide?
The IUPAC name of (E)-4-(4-bromophenyl)-4-oxo-N-phenylbut-2-enamide (CID 71654500) is (E)-4-(4-bromophenyl)-4-oxo-N-phenylbut-2-enamide.
What is the SMILES notation for (E)-4-(4-bromophenyl)-4-oxo-N-phenylbut-2-enamide?
The canonical SMILES for (E)-4-(4-bromophenyl)-4-oxo-N-phenylbut-2-enamide is O=C(/C=C/C(=O)c1ccc(Br)cc1)Nc1ccccc1.
What is the InChIKey of (E)-4-(4-bromophenyl)-4-oxo-N-phenylbut-2-enamide?
The InChIKey is SUNWHCVQVFJPEA-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H12BrNO2/c17-13-8-6-12(7-9-13)15(19)10-11-16(20)18-14-4-2-1-3-5-14/h1-11H,(H,18,20)/b11-10+.
What are the key properties of (E)-4-(4-bromophenyl)-4-oxo-N-phenylbut-2-enamide?
(E)-4-(4-bromophenyl)-4-oxo-N-phenylbut-2-enamide has a molecular weight of 330.18 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-bromophenyl)-4-oxo-N-phenylbut-2-enamide is sourced from PubChem (CID 71654500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).