(E)-3-(5-nitrofuran-2-yl)-1-(4-phenylphenyl)prop-2-en-1-one

C19H13NO4 — CID 5345760

IUPAC(E)-3-(5-nitrofuran-2-yl)-1-(4-phenylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H13NO4/c21-18(12-10-17-11-13-19(24-17)20(22)23)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H/b12-10+
InChIKeyBVNRXUWJCLOPRS-ZRDIBKRKSA-N
MW319.32 g/mol
LogP4.75
Rot. Bonds5

About (E)-3-(5-nitrofuran-2-yl)-1-(4-phenylphenyl)prop-2-en-1-one

(E)-3-(5-nitrofuran-2-yl)-1-(4-phenylphenyl)prop-2-en-1-one (PubChem CID 5345760) has the molecular formula C19H13NO4 and a molecular weight of 319.32 g/mol. Its IUPAC name is (E)-3-(5-nitrofuran-2-yl)-1-(4-phenylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-nitrofuran-2-yl)-1-(4-phenylphenyl)prop-2-en-1-one
PubChem CID5345760
Molecular FormulaC19H13NO4
Molecular Weight319.32 g/mol
Exact Mass319.08
IUPAC Name(E)-3-(5-nitrofuran-2-yl)-1-(4-phenylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H13NO4/c21-18(12-10-17-11-13-19(24-17)20(22)23)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H/b12-10+
InChIKeyBVNRXUWJCLOPRS-ZRDIBKRKSA-N
XLogP4.75
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 54.75
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-nitrofuran-2-yl)-1-(4-phenylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-nitrofuran-2-yl)-1-(4-phenylphenyl)prop-2-en-1-one (CID 5345760) is (E)-3-(5-nitrofuran-2-yl)-1-(4-phenylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-nitrofuran-2-yl)-1-(4-phenylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-nitrofuran-2-yl)-1-(4-phenylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (E)-3-(5-nitrofuran-2-yl)-1-(4-phenylphenyl)prop-2-en-1-one?
The InChIKey is BVNRXUWJCLOPRS-ZRDIBKRKSA-N. The full InChI is InChI=1S/C19H13NO4/c21-18(12-10-17-11-13-19(24-17)20(22)23)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H/b12-10+.
What are the key properties of (E)-3-(5-nitrofuran-2-yl)-1-(4-phenylphenyl)prop-2-en-1-one?
(E)-3-(5-nitrofuran-2-yl)-1-(4-phenylphenyl)prop-2-en-1-one has a molecular weight of 319.32 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-nitrofuran-2-yl)-1-(4-phenylphenyl)prop-2-en-1-one is sourced from PubChem (CID 5345760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).