(3Z)-5-(2,5-dimethoxyphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one

C19H15NO6 — CID 2258161

IUPAC(3Z)-5-(2,5-dimethoxyphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
SMILESCOc1ccc(OC)c(C2=C/C(=C/c3ccc([N+](=O)[O-])cc3)C(=O)O2)c1
InChIInChI=1S/C19H15NO6/c1-24-15-7-8-17(25-2)16(11-15)18-10-13(19(21)26-18)9-12-3-5-14(6-4-12)20(22)23/h3-11H,1-2H3/b13-9-
InChIKeyZRWJGRWYVBLMHF-LCYFTJDESA-N
MW353.33 g/mol
LogP3.59
Rot. Bonds5

About (3Z)-5-(2,5-dimethoxyphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one

(3Z)-5-(2,5-dimethoxyphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one (PubChem CID 2258161) has the molecular formula C19H15NO6 and a molecular weight of 353.33 g/mol. Its IUPAC name is (3Z)-5-(2,5-dimethoxyphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one.

Molecular Properties

Compound Name(3Z)-5-(2,5-dimethoxyphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
PubChem CID2258161
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Name(3Z)-5-(2,5-dimethoxyphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
SMILESCOc1ccc(OC)c(C2=C/C(=C/c3ccc([N+](=O)[O-])cc3)C(=O)O2)c1
InChIInChI=1S/C19H15NO6/c1-24-15-7-8-17(25-2)16(11-15)18-10-13(19(21)26-18)9-12-3-5-14(6-4-12)20(22)23/h3-11H,1-2H3/b13-9-
InChIKeyZRWJGRWYVBLMHF-LCYFTJDESA-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-(2,5-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methylidene]furan-2-one
CID 2256976
(3E)-5-(2,5-dimethoxyphenyl)-3-[(2-nitrophenyl)methylidene]furan-2-one
CID 2256899
methyl 4-[[5-(2,5-dimethoxyphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
CID 1356530
5-(2,5-dimethoxyphenyl)-3-(furan-2-ylmethylidene)furan-2-one
CID 782127
3-benzylidene-5-(2,4-dimethoxyphenyl)furan-2-one
CID 867776
(3E)-3-(anthracen-9-ylmethylidene)-5-(2,5-dimethoxyphenyl)furan-2-one
CID 6313006
5-(2,4-dimethylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 890303
(3E)-5-(2,4-dimethoxyphenyl)-3-[(2-nitrophenyl)methylidene]furan-2-one
CID 92911971
(3E)-5-(2,4-dimethoxyphenyl)-3-[(3-methoxy-4-methylphenyl)methylidene]furan-2-one
CID 1109958
(3E)-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 2258126
(3E)-5-naphthalen-2-yl-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 155542348
5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]furan-2-one
CID 3120316

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(2,5-dimethoxyphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one?
The IUPAC name of (3Z)-5-(2,5-dimethoxyphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one (CID 2258161) is (3Z)-5-(2,5-dimethoxyphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one.
What is the SMILES notation for (3Z)-5-(2,5-dimethoxyphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one?
The canonical SMILES for (3Z)-5-(2,5-dimethoxyphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one is COc1ccc(OC)c(C2=C/C(=C/c3ccc([N+](=O)[O-])cc3)C(=O)O2)c1.
What is the InChIKey of (3Z)-5-(2,5-dimethoxyphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one?
The InChIKey is ZRWJGRWYVBLMHF-LCYFTJDESA-N. The full InChI is InChI=1S/C19H15NO6/c1-24-15-7-8-17(25-2)16(11-15)18-10-13(19(21)26-18)9-12-3-5-14(6-4-12)20(22)23/h3-11H,1-2H3/b13-9-.
What are the key properties of (3Z)-5-(2,5-dimethoxyphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one?
(3Z)-5-(2,5-dimethoxyphenyl)-3-[(4-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 (3Z)-5-(2,5-dimethoxyphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one is sourced from PubChem (CID 2258161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).