N-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide

C17H14BrNO2 — CID 896669

IUPACN-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)C=Cc2ccc(Br)cc2)c1
InChIInChI=1S/C17H14BrNO2/c1-12(20)14-3-2-4-16(11-14)19-17(21)10-7-13-5-8-15(18)9-6-13/h2-11H,1H3,(H,19,21)
InChIKeyBQWIAMHRNINRAZ-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.30
Rot. Bonds4

About N-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide

N-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide (PubChem CID 896669) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is N-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide
PubChem CID896669
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC NameN-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)C=Cc2ccc(Br)cc2)c1
InChIInChI=1S/C17H14BrNO2/c1-12(20)14-3-2-4-16(11-14)19-17(21)10-7-13-5-8-15(18)9-6-13/h2-11H,1H3,(H,19,21)
InChIKeyBQWIAMHRNINRAZ-UHFFFAOYSA-N
XLogP4.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.30
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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Related Compounds

3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4198412
(E)-3-(4-acetamidophenyl)-N-(3-bromophenyl)prop-2-enamide
CID 35437293
(E)-N-(3-acetylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2679050
(E)-N-(3-acetylphenyl)-3-(2-bromophenyl)prop-2-enamide
CID 34830510
(E)-N-(3-acetylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 797467
[3-[[3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927951
(E)-3-(4-bromophenyl)-N-(3-ethynylphenyl)prop-2-enamide
CID 24676268
(E)-3-(4-bromophenyl)-N-(3-sulfamoylphenyl)prop-2-enamide
CID 9412994
methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate
CID 34059862
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355
3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 32852031
(E)-3-phenyl-N-[3-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-enamide
CID 5286756

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide?
The IUPAC name of N-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide (CID 896669) is N-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide.
What is the SMILES notation for N-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide?
The canonical SMILES for N-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide is CC(=O)c1cccc(NC(=O)C=Cc2ccc(Br)cc2)c1.
What is the InChIKey of N-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide?
The InChIKey is BQWIAMHRNINRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-12(20)14-3-2-4-16(11-14)19-17(21)10-7-13-5-8-15(18)9-6-13/h2-11H,1H3,(H,19,21).
What are the key properties of N-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide?
N-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide has a molecular weight of 344.21 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide is sourced from PubChem (CID 896669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).