(3E)-3-[(3-nitrophenyl)methylidene]-5-phenylfuran-2-one

C17H11NO4 — CID 2253200

IUPAC(3E)-3-[(3-nitrophenyl)methylidene]-5-phenylfuran-2-one
SMILESO=C1OC(c2ccccc2)=C/C1=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11NO4/c19-17-14(9-12-5-4-8-15(10-12)18(20)21)11-16(22-17)13-6-2-1-3-7-13/h1-11H/b14-9+
InChIKeyMASNVHVHLSZAQS-NTEUORMPSA-N
MW293.28 g/mol
LogP3.58
Rot. Bonds3

About (3E)-3-[(3-nitrophenyl)methylidene]-5-phenylfuran-2-one

(3E)-3-[(3-nitrophenyl)methylidene]-5-phenylfuran-2-one (PubChem CID 2253200) has the molecular formula C17H11NO4 and a molecular weight of 293.28 g/mol. Its IUPAC name is (3E)-3-[(3-nitrophenyl)methylidene]-5-phenylfuran-2-one.

Molecular Properties

Compound Name(3E)-3-[(3-nitrophenyl)methylidene]-5-phenylfuran-2-one
PubChem CID2253200
Molecular FormulaC17H11NO4
Molecular Weight293.28 g/mol
Exact Mass293.07
IUPAC Name(3E)-3-[(3-nitrophenyl)methylidene]-5-phenylfuran-2-one
SMILESO=C1OC(c2ccccc2)=C/C1=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11NO4/c19-17-14(9-12-5-4-8-15(10-12)18(20)21)11-16(22-17)13-6-2-1-3-7-13/h1-11H/b14-9+
InChIKeyMASNVHVHLSZAQS-NTEUORMPSA-N
XLogP3.58
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 53.58
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

5-(4-methylphenyl)-3-[(3-nitrophenyl)methylidene]furan-2-one
CID 867798
3-[(4-nitrophenyl)methylidene]-5-(4-phenylphenyl)furan-2-one
CID 2936939
(3Z)-3-[[4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]methylidene]-5-phenylfuran-2-one
CID 11984182
(3E)-3-[(3-phenoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 15483513
(3E)-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 2258126
3-[(3-nitrophenyl)methylidene]-5-propylfuran-2-one
CID 3078219
(3E)-5-naphthalen-2-yl-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 155542348
(4Z)-4-[(3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5396086
(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
5-(4-bromophenyl)-3-[(2-chloro-5-nitrophenyl)methylidene]furan-2-one
CID 2880421
2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione
CID 21436724

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-nitrophenyl)methylidene]-5-phenylfuran-2-one?
The IUPAC name of (3E)-3-[(3-nitrophenyl)methylidene]-5-phenylfuran-2-one (CID 2253200) is (3E)-3-[(3-nitrophenyl)methylidene]-5-phenylfuran-2-one.
What is the SMILES notation for (3E)-3-[(3-nitrophenyl)methylidene]-5-phenylfuran-2-one?
The canonical SMILES for (3E)-3-[(3-nitrophenyl)methylidene]-5-phenylfuran-2-one is O=C1OC(c2ccccc2)=C/C1=C\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3E)-3-[(3-nitrophenyl)methylidene]-5-phenylfuran-2-one?
The InChIKey is MASNVHVHLSZAQS-NTEUORMPSA-N. The full InChI is InChI=1S/C17H11NO4/c19-17-14(9-12-5-4-8-15(10-12)18(20)21)11-16(22-17)13-6-2-1-3-7-13/h1-11H/b14-9+.
What are the key properties of (3E)-3-[(3-nitrophenyl)methylidene]-5-phenylfuran-2-one?
(3E)-3-[(3-nitrophenyl)methylidene]-5-phenylfuran-2-one has a molecular weight of 293.28 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-nitrophenyl)methylidene]-5-phenylfuran-2-one is sourced from PubChem (CID 2253200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).