(E)-N-[2-(4-fluorophenyl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide

C15H13FN2O4 — CID 9080802

IUPAC(E)-N-[2-(4-fluorophenyl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)NCCc1ccc(F)cc1
InChIInChI=1S/C15H13FN2O4/c16-12-3-1-11(2-4-12)9-10-17-14(19)7-5-13-6-8-15(22-13)18(20)21/h1-8H,9-10H2,(H,17,19)/b7-5+
InChIKeyPEUZNZJTCNZJDX-FNORWQNLSA-N
MW304.28 g/mol
LogP2.70
Rot. Bonds6

About (E)-N-[2-(4-fluorophenyl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide

(E)-N-[2-(4-fluorophenyl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide (PubChem CID 9080802) has the molecular formula C15H13FN2O4 and a molecular weight of 304.28 g/mol. Its IUPAC name is (E)-N-[2-(4-fluorophenyl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-fluorophenyl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
PubChem CID9080802
Molecular FormulaC15H13FN2O4
Molecular Weight304.28 g/mol
Exact Mass304.09
IUPAC Name(E)-N-[2-(4-fluorophenyl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)NCCc1ccc(F)cc1
InChIInChI=1S/C15H13FN2O4/c16-12-3-1-11(2-4-12)9-10-17-14(19)7-5-13-6-8-15(22-13)18(20)21/h1-8H,9-10H2,(H,17,19)/b7-5+
InChIKeyPEUZNZJTCNZJDX-FNORWQNLSA-N
XLogP2.70
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 52.70
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-[(4-fluorophenyl)methyl]-3-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]thiourea
CID 8943041
(E)-N-[(4-methylphenyl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9085952
4-fluoro-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]benzohydrazide
CID 5411990
(E)-N-[2-(4-fluorophenyl)ethyl]-3-(furan-2-yl)prop-2-enamide
CID 7700192
(Z)-N-[2-(4-fluorophenyl)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2287879
(E)-N-(2,4-difluorophenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 7039893
(E)-N-[2-(4-methoxyphenoxy)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 8935851
(E)-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 52946461
3-(5-nitrofuran-2-yl)prop-2-enoate
CID 3423261
4-ethyl-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]benzohydrazide
CID 9088099
(Z)-N-[4-(cyanomethyl)phenyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 22299025
(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19281917

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-fluorophenyl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-fluorophenyl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide (CID 9080802) is (E)-N-[2-(4-fluorophenyl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-fluorophenyl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-fluorophenyl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])o1)NCCc1ccc(F)cc1.
What is the InChIKey of (E)-N-[2-(4-fluorophenyl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The InChIKey is PEUZNZJTCNZJDX-FNORWQNLSA-N. The full InChI is InChI=1S/C15H13FN2O4/c16-12-3-1-11(2-4-12)9-10-17-14(19)7-5-13-6-8-15(22-13)18(20)21/h1-8H,9-10H2,(H,17,19)/b7-5+.
What are the key properties of (E)-N-[2-(4-fluorophenyl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
(E)-N-[2-(4-fluorophenyl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide has a molecular weight of 304.28 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-fluorophenyl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 9080802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).