2-bromo-N-[1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide

C21H16BrClN2O3 — CID 1327985

IUPAC2-bromo-N-[1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCc1ccco1)C(=Cc1ccc(Cl)cc1)NC(=O)c1ccccc1Br
InChIInChI=1S/C21H16BrClN2O3/c22-18-6-2-1-5-17(18)20(26)25-19(12-14-7-9-15(23)10-8-14)21(27)24-13-16-4-3-11-28-16/h1-12H,13H2,(H,24,27)(H,25,26)
InChIKeyJWHZZCUREVZUIU-UHFFFAOYSA-N
MW459.73 g/mol
LogP4.78
Rot. Bonds6

About 2-bromo-N-[1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide

2-bromo-N-[1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 1327985) has the molecular formula C21H16BrClN2O3 and a molecular weight of 459.73 g/mol. Its IUPAC name is 2-bromo-N-[1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID1327985
Molecular FormulaC21H16BrClN2O3
Molecular Weight459.73 g/mol
Exact Mass458.00
IUPAC Name2-bromo-N-[1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCc1ccco1)C(=Cc1ccc(Cl)cc1)NC(=O)c1ccccc1Br
InChIInChI=1S/C21H16BrClN2O3/c22-18-6-2-1-5-17(18)20(26)25-19(12-14-7-9-15(23)10-8-14)21(27)24-13-16-4-3-11-28-16/h1-12H,13H2,(H,24,27)(H,25,26)
InChIKeyJWHZZCUREVZUIU-UHFFFAOYSA-N
XLogP4.78
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.73
LogP ≤ 54.78
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-[(E)-1-(4-bromophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 1352051
N-[(Z)-1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 7454304
2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2928761
N-[(Z)-3-(furan-2-ylmethylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 2270670
N-[1-(4-bromophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1107561
N-[(Z)-3-(furan-2-ylmethylamino)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 5441739
N-[(E)-1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 1097351
(2R)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 2257706
N-[3-(furan-2-ylmethylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 1100468
2-bromo-N-[3-(ethylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 4128024
N-[3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1091225
4-[[(E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate
CID 2247828

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 1327985) is 2-bromo-N-[1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide is O=C(NCc1ccco1)C(=Cc1ccc(Cl)cc1)NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is JWHZZCUREVZUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN2O3/c22-18-6-2-1-5-17(18)20(26)25-19(12-14-7-9-15(23)10-8-14)21(27)24-13-16-4-3-11-28-16/h1-12H,13H2,(H,24,27)(H,25,26).
What are the key properties of 2-bromo-N-[1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide?
2-bromo-N-[1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 459.73 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 1327985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).