(E)-N-(4-bromo-3-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide

C21H14BrClN2O3 — CID 126274701

IUPAC(E)-N-(4-bromo-3-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
SMILESO=C(Nc1ccc(Br)c(Cl)c1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H14BrClN2O3/c22-19-10-9-16(13-20(19)23)24-21(26)18(15-6-2-1-3-7-15)12-14-5-4-8-17(11-14)25(27)28/h1-13H,(H,24,26)/b18-12+
InChIKeyVFONENNVQXSTFJ-LDADJPATSA-N
MW457.71 g/mol
LogP6.19
Rot. Bonds5

About (E)-N-(4-bromo-3-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide

(E)-N-(4-bromo-3-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide (PubChem CID 126274701) has the molecular formula C21H14BrClN2O3 and a molecular weight of 457.71 g/mol. Its IUPAC name is (E)-N-(4-bromo-3-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-bromo-3-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
PubChem CID126274701
Molecular FormulaC21H14BrClN2O3
Molecular Weight457.71 g/mol
Exact Mass455.99
IUPAC Name(E)-N-(4-bromo-3-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
SMILESO=C(Nc1ccc(Br)c(Cl)c1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H14BrClN2O3/c22-19-10-9-16(13-20(19)23)24-21(26)18(15-6-2-1-3-7-15)12-14-5-4-8-17(11-14)25(27)28/h1-13H,(H,24,26)/b18-12+
InChIKeyVFONENNVQXSTFJ-LDADJPATSA-N
XLogP6.19
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.71
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 1334103
(E)-N-(4-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 2269158
(E)-N-(4-ethylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 126035738
3-(2-chlorophenyl)-N-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 1322752
N-(3-methylsulfanylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 1302186
(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 2276931
(Z)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 28589955
N-(2-ethylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 1326817
(E)-N-(3-bromophenyl)-2,3-diphenylprop-2-enamide
CID 19170307
2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 45105629
(E)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 30394970
(2E)-N-(4-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxobutanamide
CID 7912090

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-bromo-3-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
The IUPAC name of (E)-N-(4-bromo-3-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide (CID 126274701) is (E)-N-(4-bromo-3-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(4-bromo-3-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(4-bromo-3-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide is O=C(Nc1ccc(Br)c(Cl)c1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of (E)-N-(4-bromo-3-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
The InChIKey is VFONENNVQXSTFJ-LDADJPATSA-N. The full InChI is InChI=1S/C21H14BrClN2O3/c22-19-10-9-16(13-20(19)23)24-21(26)18(15-6-2-1-3-7-15)12-14-5-4-8-17(11-14)25(27)28/h1-13H,(H,24,26)/b18-12+.
What are the key properties of (E)-N-(4-bromo-3-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide?
(E)-N-(4-bromo-3-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide has a molecular weight of 457.71 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-bromo-3-chlorophenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide is sourced from PubChem (CID 126274701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).