(E)-3-(4-nitrophenyl)-N-octyl-2-phenylprop-2-enamide

C23H28N2O3 — CID 13036252

IUPAC(E)-3-(4-nitrophenyl)-N-octyl-2-phenylprop-2-enamide
SMILESCCCCCCCCNC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C23H28N2O3/c1-2-3-4-5-6-10-17-24-23(26)22(20-11-8-7-9-12-20)18-19-13-15-21(16-14-19)25(27)28/h7-9,11-16,18H,2-6,10,17H2,1H3,(H,24,26)/b22-18+
InChIKeyDUWIEYYEVHHFMX-RELWKKBWSA-N
MW380.49 g/mol
LogP5.61
Rot. Bonds11

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

(E)-3-(4-nitrophenyl)-N-octyl-2-phenylprop-2-enamide (PubChem CID 13036252) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-octyl-2-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-N-octyl-2-phenylprop-2-enamide
PubChem CID13036252
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name(E)-3-(4-nitrophenyl)-N-octyl-2-phenylprop-2-enamide
SMILESCCCCCCCCNC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C23H28N2O3/c1-2-3-4-5-6-10-17-24-23(26)22(20-11-8-7-9-12-20)18-19-13-15-21(16-14-19)25(27)28/h7-9,11-16,18H,2-6,10,17H2,1H3,(H,24,26)/b22-18+
InChIKeyDUWIEYYEVHHFMX-RELWKKBWSA-N
XLogP5.61
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Analyze (E)-3-(4-nitrophenyl)-N-octyl-2-phenylprop-2-enamide 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

ethane;(Z)-N-hexyl-3-(4-methylsulfanylphenyl)-2-(4-nitrophenyl)prop-2-enamide;N-hydroxyformamide
CID 143455005
(E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one
CID 138971441
N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6367639
2-acetamido-N-heptyl-3-(3-nitrophenyl)prop-2-enamide
CID 4926247
N-[(2E,4E)-1-(butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide
CID 6533578
N-[(Z)-3-(butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
CID 44721547
N-(heptylcarbamothioyl)-4-nitrobenzamide
CID 3480658
N-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3648747
dimethyl-[3-[[(E)-2-[(4-nitrobenzoyl)amino]-3-phenylprop-2-enoyl]amino]propyl]azanium
CID 7240948
N-[3-[3-(dimethylamino)propylamino]-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
CID 3126647
3-oxo-3-(pentylamino)-1-phenylprop-1-ene-2-sulfonic acid
CID 174538982
2-methoxy-N-octyl-3-phenylprop-2-enamide
CID 69178102

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-N-octyl-2-phenylprop-2-enamide?
The IUPAC name of (E)-3-(4-nitrophenyl)-N-octyl-2-phenylprop-2-enamide (CID 13036252) is (E)-3-(4-nitrophenyl)-N-octyl-2-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-octyl-2-phenylprop-2-enamide?
The canonical SMILES for (E)-3-(4-nitrophenyl)-N-octyl-2-phenylprop-2-enamide is CCCCCCCCNC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-N-octyl-2-phenylprop-2-enamide?
The InChIKey is DUWIEYYEVHHFMX-RELWKKBWSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-2-3-4-5-6-10-17-24-23(26)22(20-11-8-7-9-12-20)18-19-13-15-21(16-14-19)25(27)28/h7-9,11-16,18H,2-6,10,17H2,1H3,(H,24,26)/b22-18+.
What are the key properties of (E)-3-(4-nitrophenyl)-N-octyl-2-phenylprop-2-enamide?
(E)-3-(4-nitrophenyl)-N-octyl-2-phenylprop-2-enamide has a molecular weight of 380.49 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-N-octyl-2-phenylprop-2-enamide is sourced from PubChem (CID 13036252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).