N-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C25H21BrN2O3 — CID 2255114

IUPACN-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCC(=O)c1cccc(NC(=O)/C(=C\c2ccc(Br)cc2)NC(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C25H21BrN2O3/c1-16-6-10-19(11-7-16)24(30)28-23(14-18-8-12-21(26)13-9-18)25(31)27-22-5-3-4-20(15-22)17(2)29/h3-15H,1-2H3,(H,27,31)(H,28,30)/b23-14+
InChIKeyLOKGUGYWZKYZOG-OEAKJJBVSA-N
MW477.36 g/mol
LogP5.37
Rot. Bonds6

About N-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 2255114) has the molecular formula C25H21BrN2O3 and a molecular weight of 477.36 g/mol. Its IUPAC name is N-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
PubChem CID2255114
Molecular FormulaC25H21BrN2O3
Molecular Weight477.36 g/mol
Exact Mass476.07
IUPAC NameN-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCC(=O)c1cccc(NC(=O)/C(=C\c2ccc(Br)cc2)NC(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C25H21BrN2O3/c1-16-6-10-19(11-7-16)24(30)28-23(14-18-8-12-21(26)13-9-18)25(31)27-22-5-3-4-20(15-22)17(2)29/h3-15H,1-2H3,(H,27,31)(H,28,30)/b23-14+
InChIKeyLOKGUGYWZKYZOG-OEAKJJBVSA-N
XLogP5.37
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.36
LogP ≤ 55.37
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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Related Compounds

N-[3-(3-bromoanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide
CID 3119812
3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2887876
3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 2269702
N-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 99902539
N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1365829
N-[(Z)-1-(4-bromophenyl)-3-(3-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 46496756
N-[(E)-3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 6385443
N-[(Z)-3-(3-bromoanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 20831595
N-[(E)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2274339
4-methyl-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6060583
N-[3-(3-acetylanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1118396
N-[(E)-1-(4-bromophenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5441805

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 2255114) is N-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is CC(=O)c1cccc(NC(=O)/C(=C\c2ccc(Br)cc2)NC(=O)c2ccc(C)cc2)c1.
What is the InChIKey of N-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is LOKGUGYWZKYZOG-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H21BrN2O3/c1-16-6-10-19(11-7-16)24(30)28-23(14-18-8-12-21(26)13-9-18)25(31)27-22-5-3-4-20(15-22)17(2)29/h3-15H,1-2H3,(H,27,31)(H,28,30)/b23-14+.
What are the key properties of N-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 477.36 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 2255114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).