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

C20H18O4 — CID 867927

IUPAC3-[(2,3-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
SMILESCOc1cccc(C=C2C=C(c3ccc(C)cc3)OC2=O)c1OC
InChIInChI=1S/C20H18O4/c1-13-7-9-14(10-8-13)18-12-16(20(21)24-18)11-15-5-4-6-17(22-2)19(15)23-3/h4-12H,1-3H3
InChIKeyVMYBDNABGKEEEB-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.99
Rot. Bonds4

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

3-[(2,3-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one (PubChem CID 867927) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-[(2,3-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one.

Molecular Properties

Compound Name3-[(2,3-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
PubChem CID867927
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name3-[(2,3-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
SMILESCOc1cccc(C=C2C=C(c3ccc(C)cc3)OC2=O)c1OC
InChIInChI=1S/C20H18O4/c1-13-7-9-14(10-8-13)18-12-16(20(21)24-18)11-15-5-4-6-17(22-2)19(15)23-3/h4-12H,1-3H3
InChIKeyVMYBDNABGKEEEB-UHFFFAOYSA-N
XLogP3.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one?
The IUPAC name of 3-[(2,3-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one (CID 867927) is 3-[(2,3-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one.
What is the SMILES notation for 3-[(2,3-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one?
The canonical SMILES for 3-[(2,3-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one is COc1cccc(C=C2C=C(c3ccc(C)cc3)OC2=O)c1OC.
What is the InChIKey of 3-[(2,3-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one?
The InChIKey is VMYBDNABGKEEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-13-7-9-14(10-8-13)18-12-16(20(21)24-18)11-15-5-4-6-17(22-2)19(15)23-3/h4-12H,1-3H3.
What are the key properties of 3-[(2,3-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one?
3-[(2,3-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one has a molecular weight of 322.36 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one is sourced from PubChem (CID 867927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).