(E)-1-morpholin-4-yl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one

C17H16N2O5 — CID 702620

IUPAC(E)-1-morpholin-4-yl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCOCC1
InChIInChI=1S/C17H16N2O5/c20-17(18-8-10-23-11-9-18)7-5-15-4-6-16(24-15)13-2-1-3-14(12-13)19(21)22/h1-7,12H,8-11H2/b7-5+
InChIKeyAKSPAGGQQDAQEH-FNORWQNLSA-N
MW328.32 g/mol
LogP2.73
Rot. Bonds4

About (E)-1-morpholin-4-yl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one

(E)-1-morpholin-4-yl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one (PubChem CID 702620) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is (E)-1-morpholin-4-yl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-morpholin-4-yl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one
PubChem CID702620
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name(E)-1-morpholin-4-yl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCOCC1
InChIInChI=1S/C17H16N2O5/c20-17(18-8-10-23-11-9-18)7-5-15-4-6-16(24-15)13-2-1-3-14(12-13)19(21)22/h1-7,12H,8-11H2/b7-5+
InChIKeyAKSPAGGQQDAQEH-FNORWQNLSA-N
XLogP2.73
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-morpholin-4-yl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-morpholin-4-yl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one (CID 702620) is (E)-1-morpholin-4-yl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-morpholin-4-yl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-morpholin-4-yl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCOCC1.
What is the InChIKey of (E)-1-morpholin-4-yl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one?
The InChIKey is AKSPAGGQQDAQEH-FNORWQNLSA-N. The full InChI is InChI=1S/C17H16N2O5/c20-17(18-8-10-23-11-9-18)7-5-15-4-6-16(24-15)13-2-1-3-14(12-13)19(21)22/h1-7,12H,8-11H2/b7-5+.
What are the key properties of (E)-1-morpholin-4-yl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one?
(E)-1-morpholin-4-yl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one has a molecular weight of 328.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-morpholin-4-yl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 702620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).