(E)-3-(3-nitrophenyl)-N-(3-propan-2-ylphenyl)prop-2-enamide

C18H18N2O3 — CID 8802859

IUPAC(E)-3-(3-nitrophenyl)-N-(3-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H18N2O3/c1-13(2)15-6-4-7-16(12-15)19-18(21)10-9-14-5-3-8-17(11-14)20(22)23/h3-13H,1-2H3,(H,19,21)/b10-9+
InChIKeyVQDLEEGRGRCKOX-MDZDMXLPSA-N
MW310.35 g/mol
LogP4.37
Rot. Bonds5

About (E)-3-(3-nitrophenyl)-N-(3-propan-2-ylphenyl)prop-2-enamide

(E)-3-(3-nitrophenyl)-N-(3-propan-2-ylphenyl)prop-2-enamide (PubChem CID 8802859) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-(3-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-(3-propan-2-ylphenyl)prop-2-enamide
PubChem CID8802859
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name(E)-3-(3-nitrophenyl)-N-(3-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H18N2O3/c1-13(2)15-6-4-7-16(12-15)19-18(21)10-9-14-5-3-8-17(11-14)20(22)23/h3-13H,1-2H3,(H,19,21)/b10-9+
InChIKeyVQDLEEGRGRCKOX-MDZDMXLPSA-N
XLogP4.37
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.37
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'}

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Related Compounds

N,N'-Diacetylbenzidine
CID 11942
4',4''-Methylenebis(acetanilide)
CID 94990
4-tert-butyl-N-(3-nitrophenyl)benzamide
CID 772637
4'-Fluoro-3-nitrobenzanilide
CID 765293
(E)-3-(4-tert-Butyl-phenyl)-N-phenyl-acrylamide
CID 5885566
Acetamide, N-(2-methyl-4-nitrophenyl)-
CID 75936
4-tert-butyl-N-(4-nitrophenyl)benzamide
CID 2849820
Acetamide, N-(4-butyl-2-nitrophenyl)-
CID 77228
N-(4-methylphenyl)-1-(4-nitrophenyl)cyclopentanecarboxamide
CID 969623
N1-(biphenyl-3-yl)-N8-hydroxyoctanediamide
CID 44591267
3-Nitrobenzanilide
CID 347755
7-methyl-4-(4-nitrophenyl)quinolin-2(1H)-one
CID 721684

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-(3-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-(3-propan-2-ylphenyl)prop-2-enamide (CID 8802859) is (E)-3-(3-nitrophenyl)-N-(3-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-(3-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-(3-propan-2-ylphenyl)prop-2-enamide is CC(C)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-(3-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is VQDLEEGRGRCKOX-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-13(2)15-6-4-7-16(12-15)19-18(21)10-9-14-5-3-8-17(11-14)20(22)23/h3-13H,1-2H3,(H,19,21)/b10-9+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-(3-propan-2-ylphenyl)prop-2-enamide?
(E)-3-(3-nitrophenyl)-N-(3-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 310.35 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-N-(3-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 8802859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).