(E)-N-[2-(4-fluorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide

C17H15FN2O4 — CID 5292175

IUPAC(E)-N-[2-(4-fluorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCOc1ccc(F)cc1
InChIInChI=1S/C17H15FN2O4/c18-14-4-8-16(9-5-14)24-12-11-19-17(21)10-3-13-1-6-15(7-2-13)20(22)23/h1-10H,11-12H2,(H,19,21)/b10-3+
InChIKeyVTUBHQYLGDCLKA-XCVCLJGOSA-N
MW330.32 g/mol
LogP2.94
Rot. Bonds7

About (E)-N-[2-(4-fluorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[2-(4-fluorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 5292175) has the molecular formula C17H15FN2O4 and a molecular weight of 330.32 g/mol. Its IUPAC name is (E)-N-[2-(4-fluorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-fluorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID5292175
Molecular FormulaC17H15FN2O4
Molecular Weight330.32 g/mol
Exact Mass330.10
IUPAC Name(E)-N-[2-(4-fluorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCOc1ccc(F)cc1
InChIInChI=1S/C17H15FN2O4/c18-14-4-8-16(9-5-14)24-12-11-19-17(21)10-3-13-1-6-15(7-2-13)20(22)23/h1-10H,11-12H2,(H,19,21)/b10-3+
InChIKeyVTUBHQYLGDCLKA-XCVCLJGOSA-N
XLogP2.94
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-fluorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-fluorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 5292175) is (E)-N-[2-(4-fluorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-fluorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-fluorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCOc1ccc(F)cc1.
What is the InChIKey of (E)-N-[2-(4-fluorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is VTUBHQYLGDCLKA-XCVCLJGOSA-N. The full InChI is InChI=1S/C17H15FN2O4/c18-14-4-8-16(9-5-14)24-12-11-19-17(21)10-3-13-1-6-15(7-2-13)20(22)23/h1-10H,11-12H2,(H,19,21)/b10-3+.
What are the key properties of (E)-N-[2-(4-fluorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[2-(4-fluorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 330.32 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-fluorophenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 5292175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).