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

C21H20O4 — CID 809096

IUPAC3-[(3,4-dimethoxyphenyl)methylidene]-5-(3,4-dimethylphenyl)furan-2-one
SMILESCOc1ccc(C=C2C=C(c3ccc(C)c(C)c3)OC2=O)cc1OC
InChIInChI=1S/C21H20O4/c1-13-5-7-16(9-14(13)2)19-12-17(21(22)25-19)10-15-6-8-18(23-3)20(11-15)24-4/h5-12H,1-4H3
InChIKeyFJUCRMFQDFNNDZ-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.30
Rot. Bonds4

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

3-[(3,4-dimethoxyphenyl)methylidene]-5-(3,4-dimethylphenyl)furan-2-one (PubChem CID 809096) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methylidene]-5-(3,4-dimethylphenyl)furan-2-one.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methylidene]-5-(3,4-dimethylphenyl)furan-2-one
PubChem CID809096
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name3-[(3,4-dimethoxyphenyl)methylidene]-5-(3,4-dimethylphenyl)furan-2-one
SMILESCOc1ccc(C=C2C=C(c3ccc(C)c(C)c3)OC2=O)cc1OC
InChIInChI=1S/C21H20O4/c1-13-5-7-16(9-14(13)2)19-12-17(21(22)25-19)10-15-6-8-18(23-3)20(11-15)24-4/h5-12H,1-4H3
InChIKeyFJUCRMFQDFNNDZ-UHFFFAOYSA-N
XLogP4.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.30
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'}

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Related Compounds

(3Z)-5-(3,4-dimethylphenyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
CID 5441770
(3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 750855
(3Z)-5-(4-bromophenyl)-3-[(3-methoxy-4-methylphenyl)methylidene]furan-2-one
CID 2256990
5-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylidene]furan-2-one
CID 899734
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 1111705
3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 3123618
methyl 4-[(E)-[5-(3,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
CID 126059801
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(3,4-dimethylphenyl)furan-2-one
CID 5455822
(3Z)-5-(3,4-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one
CID 795115
(3E)-5-(2,4-dimethoxyphenyl)-3-[(3-methoxy-4-methylphenyl)methylidene]furan-2-one
CID 1109958
(3E)-5-(3,4-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one
CID 126062019
(3E)-5-(6-methylnaphthalen-2-yl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
CID 2261084

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methylidene]-5-(3,4-dimethylphenyl)furan-2-one?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methylidene]-5-(3,4-dimethylphenyl)furan-2-one (CID 809096) is 3-[(3,4-dimethoxyphenyl)methylidene]-5-(3,4-dimethylphenyl)furan-2-one.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methylidene]-5-(3,4-dimethylphenyl)furan-2-one?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methylidene]-5-(3,4-dimethylphenyl)furan-2-one is COc1ccc(C=C2C=C(c3ccc(C)c(C)c3)OC2=O)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methylidene]-5-(3,4-dimethylphenyl)furan-2-one?
The InChIKey is FJUCRMFQDFNNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-13-5-7-16(9-14(13)2)19-12-17(21(22)25-19)10-15-6-8-18(23-3)20(11-15)24-4/h5-12H,1-4H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methylidene]-5-(3,4-dimethylphenyl)furan-2-one?
3-[(3,4-dimethoxyphenyl)methylidene]-5-(3,4-dimethylphenyl)furan-2-one has a molecular weight of 336.39 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methylidene]-5-(3,4-dimethylphenyl)furan-2-one is sourced from PubChem (CID 809096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).