N-[(Z)-3-(butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide

C20H20FN3O4 — CID 44721547

IUPACN-[(Z)-3-(butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
SMILESCCCCNC(=O)/C(=C/c1ccccc1F)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20FN3O4/c1-2-3-12-22-20(26)18(13-15-6-4-5-7-17(15)21)23-19(25)14-8-10-16(11-9-14)24(27)28/h4-11,13H,2-3,12H2,1H3,(H,22,26)(H,23,25)/b18-13-
InChIKeyPDGVIYNMJASFLN-AQTBWJFISA-N
MW385.40 g/mol
LogP3.42
Rot. Bonds8

About N-[(Z)-3-(butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide

N-[(Z)-3-(butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide (PubChem CID 44721547) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is N-[(Z)-3-(butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-3-(butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
PubChem CID44721547
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC NameN-[(Z)-3-(butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
SMILESCCCCNC(=O)/C(=C/c1ccccc1F)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20FN3O4/c1-2-3-12-22-20(26)18(13-15-6-4-5-7-17(15)21)23-19(25)14-8-10-16(11-9-14)24(27)28/h4-11,13H,2-3,12H2,1H3,(H,22,26)(H,23,25)/b18-13-
InChIKeyPDGVIYNMJASFLN-AQTBWJFISA-N
XLogP3.42
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

3-[[(Z)-3-(2-fluorophenyl)-2-[(4-nitrobenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium
CID 7033191
N-[(2E,4E)-1-(butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide
CID 6533578
N-[1-(2-fluorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2860308
3-[[(Z)-3-(2-fluorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium
CID 7253672
N-[(Z)-1-(2-fluorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 7033587
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
4-butoxy-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2908723
N-[1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3104323
N-[1-(2-fluorophenyl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]-4-methylbenzamide
CID 3104296
1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665284
(E)-3-(4-nitrophenyl)-N-octyl-2-phenylprop-2-enamide
CID 13036252

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-3-(butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide (CID 44721547) is N-[(Z)-3-(butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-3-(butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-3-(butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide is CCCCNC(=O)/C(=C/c1ccccc1F)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(Z)-3-(butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The InChIKey is PDGVIYNMJASFLN-AQTBWJFISA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-2-3-12-22-20(26)18(13-15-6-4-5-7-17(15)21)23-19(25)14-8-10-16(11-9-14)24(27)28/h4-11,13H,2-3,12H2,1H3,(H,22,26)(H,23,25)/b18-13-.
What are the key properties of N-[(Z)-3-(butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
N-[(Z)-3-(butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide has a molecular weight of 385.40 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 44721547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).