2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C22H15Br2N3O4 — CID 45105629

IUPAC2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(Br)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br
InChIInChI=1S/C22H15Br2N3O4/c23-15-8-10-16(11-9-15)25-22(29)20(13-14-4-3-5-17(12-14)27(30)31)26-21(28)18-6-1-2-7-19(18)24/h1-13H,(H,25,29)(H,26,28)/b20-13-
InChIKeyGLTIFBBWQRNEJC-MOSHPQCFSA-N
MW545.19 g/mol
LogP5.53
Rot. Bonds6

About 2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 45105629) has the molecular formula C22H15Br2N3O4 and a molecular weight of 545.19 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID45105629
Molecular FormulaC22H15Br2N3O4
Molecular Weight545.19 g/mol
Exact Mass542.94
IUPAC Name2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(Br)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br
InChIInChI=1S/C22H15Br2N3O4/c23-15-8-10-16(11-9-15)25-22(29)20(13-14-4-3-5-17(12-14)27(30)31)26-21(28)18-6-1-2-7-19(18)24/h1-13H,(H,25,29)(H,26,28)/b20-13-
InChIKeyGLTIFBBWQRNEJC-MOSHPQCFSA-N
XLogP5.53
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.19
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-[(Z)-1-(3-nitrophenyl)-3-(4-octoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 46496797
N-[(E)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2274339
2-fluoro-N-[(Z)-3-(4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46497178
N-[(E)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-chloro-4-methoxybenzamide
CID 46497016
2-[[2-[(2-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 2908310
methyl 4-[[(Z)-2-[(5-bromo-2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 46497401
5-bromo-N-[(Z)-3-(4-bromo-3-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497420
2-methyl-N-[(E)-3-(naphthalen-2-ylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 35596904
2-bromo-N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2245671
3-[[2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 1362213
4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2888800
N-[(E)-3-anilino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5442602

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 45105629) is 2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(Br)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is GLTIFBBWQRNEJC-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H15Br2N3O4/c23-15-8-10-16(11-9-15)25-22(29)20(13-14-4-3-5-17(12-14)27(30)31)26-21(28)18-6-1-2-7-19(18)24/h1-13H,(H,25,29)(H,26,28)/b20-13-.
What are the key properties of 2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 545.19 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 45105629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).