(E)-N-(2-benzoyl-4-nitrophenyl)-3-(4-bromophenyl)prop-2-enamide

C22H15BrN2O4 — CID 11201786

IUPAC(E)-N-(2-benzoyl-4-nitrophenyl)-3-(4-bromophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1
InChIInChI=1S/C22H15BrN2O4/c23-17-9-6-15(7-10-17)8-13-21(26)24-20-12-11-18(25(28)29)14-19(20)22(27)16-4-2-1-3-5-16/h1-14H,(H,24,26)/b13-8+
InChIKeyWLUFXEDPLBKRFY-MDWZMJQESA-N
MW451.28 g/mol
LogP5.24
Rot. Bonds6

About (E)-N-(2-benzoyl-4-nitrophenyl)-3-(4-bromophenyl)prop-2-enamide

(E)-N-(2-benzoyl-4-nitrophenyl)-3-(4-bromophenyl)prop-2-enamide (PubChem CID 11201786) has the molecular formula C22H15BrN2O4 and a molecular weight of 451.28 g/mol. Its IUPAC name is (E)-N-(2-benzoyl-4-nitrophenyl)-3-(4-bromophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-benzoyl-4-nitrophenyl)-3-(4-bromophenyl)prop-2-enamide
PubChem CID11201786
Molecular FormulaC22H15BrN2O4
Molecular Weight451.28 g/mol
Exact Mass450.02
IUPAC Name(E)-N-(2-benzoyl-4-nitrophenyl)-3-(4-bromophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1
InChIInChI=1S/C22H15BrN2O4/c23-17-9-6-15(7-10-17)8-13-21(26)24-20-12-11-18(25(28)29)14-19(20)22(27)16-4-2-1-3-5-16/h1-14H,(H,24,26)/b13-8+
InChIKeyWLUFXEDPLBKRFY-MDWZMJQESA-N
XLogP5.24
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.28
LogP ≤ 55.24
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(2-benzoyl-4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4652681
N-(2-benzoyl-4-chlorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 4512617
1-(2-benzoyl-4-bromophenyl)-3-(4-nitrophenyl)urea
CID 3126800
(E)-N-[2-benzoyl-4-[[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 11227180
3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide
CID 3974611
N-(2-benzoyl-4-nitrophenyl)-2,2-dichloroacetamide
CID 154108561
(E)-N-[3-benzoyl-4-[[2-(4-bromophenyl)acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 10211664
5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid
CID 72738376
N-(2-benzoyl-4-nitrophenyl)-2,2-diphenylacetamide
CID 11026488
[2-(4-bromophenyl)-4-nitrophenyl]-phenylmethanone
CID 174903264
N-(2-iodophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4591037
N-(2-methyl-5-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 5053841

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-benzoyl-4-nitrophenyl)-3-(4-bromophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-benzoyl-4-nitrophenyl)-3-(4-bromophenyl)prop-2-enamide (CID 11201786) is (E)-N-(2-benzoyl-4-nitrophenyl)-3-(4-bromophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-benzoyl-4-nitrophenyl)-3-(4-bromophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-benzoyl-4-nitrophenyl)-3-(4-bromophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Br)cc1)Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1.
What is the InChIKey of (E)-N-(2-benzoyl-4-nitrophenyl)-3-(4-bromophenyl)prop-2-enamide?
The InChIKey is WLUFXEDPLBKRFY-MDWZMJQESA-N. The full InChI is InChI=1S/C22H15BrN2O4/c23-17-9-6-15(7-10-17)8-13-21(26)24-20-12-11-18(25(28)29)14-19(20)22(27)16-4-2-1-3-5-16/h1-14H,(H,24,26)/b13-8+.
What are the key properties of (E)-N-(2-benzoyl-4-nitrophenyl)-3-(4-bromophenyl)prop-2-enamide?
(E)-N-(2-benzoyl-4-nitrophenyl)-3-(4-bromophenyl)prop-2-enamide has a molecular weight of 451.28 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-benzoyl-4-nitrophenyl)-3-(4-bromophenyl)prop-2-enamide is sourced from PubChem (CID 11201786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).