N-[(E)-3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C25H23BrN2O3 — CID 6385443

IUPACN-[(E)-3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCCOc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C25H23BrN2O3/c1-3-31-22-14-6-18(7-15-22)16-23(25(30)27-21-12-10-20(26)11-13-21)28-24(29)19-8-4-17(2)5-9-19/h4-16H,3H2,1-2H3,(H,27,30)(H,28,29)/b23-16+
InChIKeyXNNJRUZYFAQTJU-XQNSMLJCSA-N
MW479.37 g/mol
LogP5.57
Rot. Bonds7

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

N-[(E)-3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 6385443) has the molecular formula C25H23BrN2O3 and a molecular weight of 479.37 g/mol. Its IUPAC name is N-[(E)-3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
PubChem CID6385443
Molecular FormulaC25H23BrN2O3
Molecular Weight479.37 g/mol
Exact Mass478.09
IUPAC NameN-[(E)-3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCCOc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C25H23BrN2O3/c1-3-31-22-14-6-18(7-15-22)16-23(25(30)27-21-12-10-20(26)11-13-21)28-24(29)19-8-4-17(2)5-9-19/h4-16H,3H2,1-2H3,(H,27,30)(H,28,29)/b23-16+
InChIKeyXNNJRUZYFAQTJU-XQNSMLJCSA-N
XLogP5.57
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.37
LogP ≤ 55.57
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-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3735043
4-butoxy-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2257783
N-[3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 4300653
N-[(E)-3-(4-chloroanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6371335
N-[3-(4-ethoxyanilino)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5167576
N-[1-(4-bromophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 5078924
4-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 24762063
N-[(Z)-3-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]anilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787522
4-methyl-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6060583
N-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2255114
N-[4-[(4-bromobenzoyl)amino]phenyl]-4-ethoxybenzamide
CID 23876301
[4-[2-benzamido-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] acetate
CID 2860798

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(E)-3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 6385443) is N-[(E)-3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(E)-3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(E)-3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is CCOc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of N-[(E)-3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is XNNJRUZYFAQTJU-XQNSMLJCSA-N. The full InChI is InChI=1S/C25H23BrN2O3/c1-3-31-22-14-6-18(7-15-22)16-23(25(30)27-21-12-10-20(26)11-13-21)28-24(29)19-8-4-17(2)5-9-19/h4-16H,3H2,1-2H3,(H,27,30)(H,28,29)/b23-16+.
What are the key properties of N-[(E)-3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[(E)-3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 479.37 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 6385443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).