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

C17H16N2O5 — CID 52949421

IUPAC(E)-1-(4-morpholin-4-ylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C17H16N2O5/c20-16(7-5-15-6-8-17(24-15)19(21)22)13-1-3-14(4-2-13)18-9-11-23-12-10-18/h1-8H,9-12H2/b7-5+
InChIKeyFMOOPUWGTKWHRX-FNORWQNLSA-N
MW328.32 g/mol
LogP2.92
Rot. Bonds5

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

(E)-1-(4-morpholin-4-ylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one (PubChem CID 52949421) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is (E)-1-(4-morpholin-4-ylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-morpholin-4-ylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
PubChem CID52949421
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name(E)-1-(4-morpholin-4-ylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C17H16N2O5/c20-16(7-5-15-6-8-17(24-15)19(21)22)13-1-3-14(4-2-13)18-9-11-23-12-10-18/h1-8H,9-12H2/b7-5+
InChIKeyFMOOPUWGTKWHRX-FNORWQNLSA-N
XLogP2.92
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-1-(4-morpholin-4-ylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-morpholin-4-ylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one (CID 52949421) is (E)-1-(4-morpholin-4-ylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-morpholin-4-ylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-morpholin-4-ylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of (E)-1-(4-morpholin-4-ylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The InChIKey is FMOOPUWGTKWHRX-FNORWQNLSA-N. The full InChI is InChI=1S/C17H16N2O5/c20-16(7-5-15-6-8-17(24-15)19(21)22)13-1-3-14(4-2-13)18-9-11-23-12-10-18/h1-8H,9-12H2/b7-5+.
What are the key properties of (E)-1-(4-morpholin-4-ylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
(E)-1-(4-morpholin-4-ylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one has a molecular weight of 328.32 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-morpholin-4-ylphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 52949421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).