(3E)-5-(2,5-dimethoxyphenyl)-3-[(2-nitrophenyl)methylidene]furan-2-one

C19H15NO6 — CID 2256899

IUPAC(3E)-5-(2,5-dimethoxyphenyl)-3-[(2-nitrophenyl)methylidene]furan-2-one
SMILESCOc1ccc(OC)c(C2=C/C(=C\c3ccccc3[N+](=O)[O-])C(=O)O2)c1
InChIInChI=1S/C19H15NO6/c1-24-14-7-8-17(25-2)15(11-14)18-10-13(19(21)26-18)9-12-5-3-4-6-16(12)20(22)23/h3-11H,1-2H3/b13-9+
InChIKeyMMPMUDASAKOIHY-UKTHLTGXSA-N
MW353.33 g/mol
LogP3.59
Rot. Bonds5

About (3E)-5-(2,5-dimethoxyphenyl)-3-[(2-nitrophenyl)methylidene]furan-2-one

(3E)-5-(2,5-dimethoxyphenyl)-3-[(2-nitrophenyl)methylidene]furan-2-one (PubChem CID 2256899) has the molecular formula C19H15NO6 and a molecular weight of 353.33 g/mol. Its IUPAC name is (3E)-5-(2,5-dimethoxyphenyl)-3-[(2-nitrophenyl)methylidene]furan-2-one.

Molecular Properties

Compound Name(3E)-5-(2,5-dimethoxyphenyl)-3-[(2-nitrophenyl)methylidene]furan-2-one
PubChem CID2256899
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Name(3E)-5-(2,5-dimethoxyphenyl)-3-[(2-nitrophenyl)methylidene]furan-2-one
SMILESCOc1ccc(OC)c(C2=C/C(=C\c3ccccc3[N+](=O)[O-])C(=O)O2)c1
InChIInChI=1S/C19H15NO6/c1-24-14-7-8-17(25-2)15(11-14)18-10-13(19(21)26-18)9-12-5-3-4-6-16(12)20(22)23/h3-11H,1-2H3/b13-9+
InChIKeyMMPMUDASAKOIHY-UKTHLTGXSA-N
XLogP3.59
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-5-(2,4-dimethoxyphenyl)-3-[(2-nitrophenyl)methylidene]furan-2-one
CID 92911971
(3Z)-5-(2,5-dimethoxyphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 2258161
(3E)-3-(anthracen-9-ylmethylidene)-5-(2,5-dimethoxyphenyl)furan-2-one
CID 6313006
5-(2,5-dimethoxyphenyl)-3-(furan-2-ylmethylidene)furan-2-one
CID 782127
(3E)-5-(2,5-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methylidene]furan-2-one
CID 2256976
3-benzylidene-5-(2,4-dimethoxyphenyl)furan-2-one
CID 867776
(3Z)-3-[(2,5-dimethoxyphenyl)methylidene]-5-naphthalen-1-ylfuran-2-one
CID 1355944
(3Z)-5-(6-methylnaphthalen-2-yl)-3-[(2-nitrophenyl)methylidene]furan-2-one
CID 2260903
methyl 4-[[5-(2,5-dimethoxyphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
CID 1356530
(3E)-3-[(2,5-dimethoxyphenyl)methylidene]-5-(2,4-dimethylphenyl)furan-2-one
CID 20831433
(3Z)-3-[(2,4-dimethoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 754604
3-[(2,5-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
CID 2860642

Frequently Asked Questions

What is the IUPAC name of (3E)-5-(2,5-dimethoxyphenyl)-3-[(2-nitrophenyl)methylidene]furan-2-one?
The IUPAC name of (3E)-5-(2,5-dimethoxyphenyl)-3-[(2-nitrophenyl)methylidene]furan-2-one (CID 2256899) is (3E)-5-(2,5-dimethoxyphenyl)-3-[(2-nitrophenyl)methylidene]furan-2-one.
What is the SMILES notation for (3E)-5-(2,5-dimethoxyphenyl)-3-[(2-nitrophenyl)methylidene]furan-2-one?
The canonical SMILES for (3E)-5-(2,5-dimethoxyphenyl)-3-[(2-nitrophenyl)methylidene]furan-2-one is COc1ccc(OC)c(C2=C/C(=C\c3ccccc3[N+](=O)[O-])C(=O)O2)c1.
What is the InChIKey of (3E)-5-(2,5-dimethoxyphenyl)-3-[(2-nitrophenyl)methylidene]furan-2-one?
The InChIKey is MMPMUDASAKOIHY-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H15NO6/c1-24-14-7-8-17(25-2)15(11-14)18-10-13(19(21)26-18)9-12-5-3-4-6-16(12)20(22)23/h3-11H,1-2H3/b13-9+.
What are the key properties of (3E)-5-(2,5-dimethoxyphenyl)-3-[(2-nitrophenyl)methylidene]furan-2-one?
(3E)-5-(2,5-dimethoxyphenyl)-3-[(2-nitrophenyl)methylidene]furan-2-one has a molecular weight of 353.33 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(2,5-dimethoxyphenyl)-3-[(2-nitrophenyl)methylidene]furan-2-one is sourced from PubChem (CID 2256899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).