(E)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide

C17H16FN3O3 — CID 9308502

IUPAC(E)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16FN3O3/c18-14-4-1-13(2-5-14)3-10-17(22)20-12-11-19-15-6-8-16(9-7-15)21(23)24/h1-10,19H,11-12H2,(H,20,22)/b10-3+
InChIKeyZHQQZHMCMGTIIH-XCVCLJGOSA-N
MW329.33 g/mol
LogP2.98
Rot. Bonds7

About (E)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide

(E)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide (PubChem CID 9308502) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
PubChem CID9308502
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name(E)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16FN3O3/c18-14-4-1-13(2-5-14)3-10-17(22)20-12-11-19-15-6-8-16(9-7-15)21(23)24/h1-10,19H,11-12H2,(H,20,22)/b10-3+
InChIKeyZHQQZHMCMGTIIH-XCVCLJGOSA-N
XLogP2.98
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.98
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-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5235335
(Z)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]but-2-enamide
CID 47082004
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide
CID 32969553
N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2837045
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
CID 9308852
1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea
CID 38233006
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775
(E)-N-(3-aminobutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 55168553
N-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2873871
(E)-N-hex-5-ynyl-3-(4-nitrophenyl)prop-2-enamide
CID 103758070

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide (CID 9308502) is (E)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide?
The InChIKey is ZHQQZHMCMGTIIH-XCVCLJGOSA-N. The full InChI is InChI=1S/C17H16FN3O3/c18-14-4-1-13(2-5-14)3-10-17(22)20-12-11-19-15-6-8-16(9-7-15)21(23)24/h1-10,19H,11-12H2,(H,20,22)/b10-3+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide has a molecular weight of 329.33 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide is sourced from PubChem (CID 9308502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).