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

C25H20O5 — CID 1111705

IUPAC(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
SMILESCOc1ccc(/C=C2/C=C(c3ccc(Oc4ccccc4)cc3)OC2=O)cc1OC
InChIInChI=1S/C25H20O5/c1-27-22-13-8-17(15-24(22)28-2)14-19-16-23(30-25(19)26)18-9-11-21(12-10-18)29-20-6-4-3-5-7-20/h3-16H,1-2H3/b19-14-
InChIKeyCIHLXFLGWWGIDV-RGEXLXHISA-N
MW400.43 g/mol
LogP5.48
Rot. Bonds6

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

(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one (PubChem CID 1111705) has the molecular formula C25H20O5 and a molecular weight of 400.43 g/mol. Its IUPAC name is (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
PubChem CID1111705
Molecular FormulaC25H20O5
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Name(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
SMILESCOc1ccc(/C=C2/C=C(c3ccc(Oc4ccccc4)cc3)OC2=O)cc1OC
InChIInChI=1S/C25H20O5/c1-27-22-13-8-17(15-24(22)28-2)14-19-16-23(30-25(19)26)18-9-11-21(12-10-18)29-20-6-4-3-5-7-20/h3-16H,1-2H3/b19-14-
InChIKeyCIHLXFLGWWGIDV-RGEXLXHISA-N
XLogP5.48
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 3123618
[2-methoxy-4-[(E)-[2-oxo-5-(4-phenoxyphenyl)furan-3-ylidene]methyl]phenyl] acetate
CID 5277443
3-[(3,4-dimethoxyphenyl)methylidene]-5-(3,4-dimethylphenyl)furan-2-one
CID 809096
(3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 750855
(3E)-3-[(3-phenoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 15483513
3-[(4-ethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 3123621
5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]furan-2-one
CID 3120316
5-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylidene]furan-2-one
CID 899734
3-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 3127564
(3Z)-5-(4-bromophenyl)-3-[(3-methoxy-4-methylphenyl)methylidene]furan-2-one
CID 2256990
(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 126059878
(3Z)-3-[(2,4-dimethoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 754604

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one?
The IUPAC name of (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one (CID 1111705) is (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one.
What is the SMILES notation for (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one?
The canonical SMILES for (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one is COc1ccc(/C=C2/C=C(c3ccc(Oc4ccccc4)cc3)OC2=O)cc1OC.
What is the InChIKey of (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one?
The InChIKey is CIHLXFLGWWGIDV-RGEXLXHISA-N. The full InChI is InChI=1S/C25H20O5/c1-27-22-13-8-17(15-24(22)28-2)14-19-16-23(30-25(19)26)18-9-11-21(12-10-18)29-20-6-4-3-5-7-20/h3-16H,1-2H3/b19-14-.
What are the key properties of (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one?
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one has a molecular weight of 400.43 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one is sourced from PubChem (CID 1111705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).