(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-fluorophenyl)furan-2-one

C17H9ClFNO4 — CID 2185184

IUPAC(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-fluorophenyl)furan-2-one
SMILESO=C1OC(c2ccc(F)cc2)=C/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H9ClFNO4/c18-14-6-1-10(8-15(14)20(22)23)7-12-9-16(24-17(12)21)11-2-4-13(19)5-3-11/h1-9H/b12-7+
InChIKeyIXSVSNKMOZZWGJ-KPKJPENVSA-N
MW345.71 g/mol
LogP4.37
Rot. Bonds3

About (3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-fluorophenyl)furan-2-one

(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-fluorophenyl)furan-2-one (PubChem CID 2185184) has the molecular formula C17H9ClFNO4 and a molecular weight of 345.71 g/mol. Its IUPAC name is (3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-fluorophenyl)furan-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-fluorophenyl)furan-2-one
PubChem CID2185184
Molecular FormulaC17H9ClFNO4
Molecular Weight345.71 g/mol
Exact Mass345.02
IUPAC Name(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-fluorophenyl)furan-2-one
SMILESO=C1OC(c2ccc(F)cc2)=C/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H9ClFNO4/c18-14-6-1-10(8-15(14)20(22)23)7-12-9-16(24-17(12)21)11-2-4-13(19)5-3-11/h1-9H/b12-7+
InChIKeyIXSVSNKMOZZWGJ-KPKJPENVSA-N
XLogP4.37
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.71
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', '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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Related Compounds

(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 126059878
(3E)-3-[(4-methyl-3-nitrophenyl)methylidene]-5-(4-methylphenyl)furan-2-one
CID 2263986
(3E)-3-[(4-fluorophenyl)methylidene]-5-phenylfuran-2-one
CID 5394659
(3Z)-5-(4-fluorophenyl)-3-[(3-hydroxyphenyl)methylidene]furan-2-one
CID 7316932
(3E)-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 2258126
3-[(4-nitrophenyl)methylidene]-5-(4-phenylphenyl)furan-2-one
CID 2936939
5-(4-methylphenyl)-3-[(3-nitrophenyl)methylidene]furan-2-one
CID 867798
5-(4-bromophenyl)-3-[(2-chloro-5-nitrophenyl)methylidene]furan-2-one
CID 2880421
(3E)-3-[(3-nitrophenyl)methylidene]-5-phenylfuran-2-one
CID 2253200
5-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylidene]furan-2-one
CID 899734
(3E)-5-naphthalen-2-yl-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 155542348
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(3,4-difluorophenyl)methylidene]-1,3-oxazol-5-one
CID 30169481

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-fluorophenyl)furan-2-one?
The IUPAC name of (3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-fluorophenyl)furan-2-one (CID 2185184) is (3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-fluorophenyl)furan-2-one.
What is the SMILES notation for (3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-fluorophenyl)furan-2-one?
The canonical SMILES for (3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-fluorophenyl)furan-2-one is O=C1OC(c2ccc(F)cc2)=C/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-fluorophenyl)furan-2-one?
The InChIKey is IXSVSNKMOZZWGJ-KPKJPENVSA-N. The full InChI is InChI=1S/C17H9ClFNO4/c18-14-6-1-10(8-15(14)20(22)23)7-12-9-16(24-17(12)21)11-2-4-13(19)5-3-11/h1-9H/b12-7+.
What are the key properties of (3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-fluorophenyl)furan-2-one?
(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-fluorophenyl)furan-2-one has a molecular weight of 345.71 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-fluorophenyl)furan-2-one is sourced from PubChem (CID 2185184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).