5-(4-nitrophenyl)-N-(2-phenylprop-2-enoyl)hex-2-enamide

C21H20N2O4 — CID 150298128

IUPAC5-(4-nitrophenyl)-N-(2-phenylprop-2-enoyl)hex-2-enamide
SMILESC=C(C(=O)NC(=O)C=CCC(C)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C21H20N2O4/c1-15(17-11-13-19(14-12-17)23(26)27)7-6-10-20(24)22-21(25)16(2)18-8-4-3-5-9-18/h3-6,8-15H,2,7H2,1H3,(H,22,24,25)
InChIKeyGJAGAPWHYHSGDZ-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.00
Rot. Bonds7

About 5-(4-nitrophenyl)-N-(2-phenylprop-2-enoyl)hex-2-enamide

5-(4-nitrophenyl)-N-(2-phenylprop-2-enoyl)hex-2-enamide (PubChem CID 150298128) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-N-(2-phenylprop-2-enoyl)hex-2-enamide.

Molecular Properties

Compound Name5-(4-nitrophenyl)-N-(2-phenylprop-2-enoyl)hex-2-enamide
PubChem CID150298128
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name5-(4-nitrophenyl)-N-(2-phenylprop-2-enoyl)hex-2-enamide
SMILESC=C(C(=O)NC(=O)C=CCC(C)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C21H20N2O4/c1-15(17-11-13-19(14-12-17)23(26)27)7-6-10-20(24)22-21(25)16(2)18-8-4-3-5-9-18/h3-6,8-15H,2,7H2,1H3,(H,22,24,25)
InChIKeyGJAGAPWHYHSGDZ-UHFFFAOYSA-N
XLogP4.00
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.00
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

1-hept-4-en-2-yl-4-nitrobenzene
CID 143531546
4-(5-nitropent-4-en-2-yl)benzoic acid
CID 70206234
2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione
CID 122386072
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
N-[ethoxy-(4-nitrophenyl)methyl]benzamide
CID 102584694
2-[2-(4-nitrophenyl)propylamino]ethanol
CID 138739902
(2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol
CID 103784100
methyl 2-[benzamido-(4-nitrophenyl)methyl]prop-2-enoate
CID 101412888
4-fluoro-N-[2-(4-nitrophenyl)propyl]benzamide
CID 4702481
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
2-chloro-2-(4-nitrophenyl)-1-phenylethanone
CID 12546973

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-N-(2-phenylprop-2-enoyl)hex-2-enamide?
The IUPAC name of 5-(4-nitrophenyl)-N-(2-phenylprop-2-enoyl)hex-2-enamide (CID 150298128) is 5-(4-nitrophenyl)-N-(2-phenylprop-2-enoyl)hex-2-enamide.
What is the SMILES notation for 5-(4-nitrophenyl)-N-(2-phenylprop-2-enoyl)hex-2-enamide?
The canonical SMILES for 5-(4-nitrophenyl)-N-(2-phenylprop-2-enoyl)hex-2-enamide is C=C(C(=O)NC(=O)C=CCC(C)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 5-(4-nitrophenyl)-N-(2-phenylprop-2-enoyl)hex-2-enamide?
The InChIKey is GJAGAPWHYHSGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-15(17-11-13-19(14-12-17)23(26)27)7-6-10-20(24)22-21(25)16(2)18-8-4-3-5-9-18/h3-6,8-15H,2,7H2,1H3,(H,22,24,25).
What are the key properties of 5-(4-nitrophenyl)-N-(2-phenylprop-2-enoyl)hex-2-enamide?
5-(4-nitrophenyl)-N-(2-phenylprop-2-enoyl)hex-2-enamide has a molecular weight of 364.40 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-N-(2-phenylprop-2-enoyl)hex-2-enamide is sourced from PubChem (CID 150298128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).