3-benzylidene-5-(2,4-dimethoxyphenyl)furan-2-one

C19H16O4 — CID 867776

IUPAC3-benzylidene-5-(2,4-dimethoxyphenyl)furan-2-one
SMILESCOc1ccc(C2=CC(=Cc3ccccc3)C(=O)O2)c(OC)c1
InChIInChI=1S/C19H16O4/c1-21-15-8-9-16(17(12-15)22-2)18-11-14(19(20)23-18)10-13-6-4-3-5-7-13/h3-12H,1-2H3
InChIKeyPXPCNOZJCPDGKN-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.69
Rot. Bonds4

About 3-benzylidene-5-(2,4-dimethoxyphenyl)furan-2-one

3-benzylidene-5-(2,4-dimethoxyphenyl)furan-2-one (PubChem CID 867776) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is 3-benzylidene-5-(2,4-dimethoxyphenyl)furan-2-one.

Molecular Properties

Compound Name3-benzylidene-5-(2,4-dimethoxyphenyl)furan-2-one
PubChem CID867776
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name3-benzylidene-5-(2,4-dimethoxyphenyl)furan-2-one
SMILESCOc1ccc(C2=CC(=Cc3ccccc3)C(=O)O2)c(OC)c1
InChIInChI=1S/C19H16O4/c1-21-15-8-9-16(17(12-15)22-2)18-11-14(19(20)23-18)10-13-6-4-3-5-7-13/h3-12H,1-2H3
InChIKeyPXPCNOZJCPDGKN-UHFFFAOYSA-N
XLogP3.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.69
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)-3-[(3-bromophenyl)methylidene]-5-(2,4-dimethoxyphenyl)furan-2-one
CID 28564924
(3E)-5-(2,4-dimethoxyphenyl)-3-[(3-methoxy-4-methylphenyl)methylidene]furan-2-one
CID 1109958
(3E)-5-(2,4-dimethoxyphenyl)-3-[(2-nitrophenyl)methylidene]furan-2-one
CID 92911971
(3E)-5-(2,4-dimethoxyphenyl)-3-(thiophen-2-ylmethylidene)furan-2-one
CID 6509321
(3E)-5-(2,5-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methylidene]furan-2-one
CID 2256976
(3Z)-3-[(2,4-dimethoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 754604
methyl 4-[[5-(2,5-dimethoxyphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
CID 1356530
(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-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]furan-2-one
CID 3120316
5-(2,5-dimethoxyphenyl)-3-(furan-2-ylmethylidene)furan-2-one
CID 782127
(3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 750855

Frequently Asked Questions

What is the IUPAC name of 3-benzylidene-5-(2,4-dimethoxyphenyl)furan-2-one?
The IUPAC name of 3-benzylidene-5-(2,4-dimethoxyphenyl)furan-2-one (CID 867776) is 3-benzylidene-5-(2,4-dimethoxyphenyl)furan-2-one.
What is the SMILES notation for 3-benzylidene-5-(2,4-dimethoxyphenyl)furan-2-one?
The canonical SMILES for 3-benzylidene-5-(2,4-dimethoxyphenyl)furan-2-one is COc1ccc(C2=CC(=Cc3ccccc3)C(=O)O2)c(OC)c1.
What is the InChIKey of 3-benzylidene-5-(2,4-dimethoxyphenyl)furan-2-one?
The InChIKey is PXPCNOZJCPDGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4/c1-21-15-8-9-16(17(12-15)22-2)18-11-14(19(20)23-18)10-13-6-4-3-5-7-13/h3-12H,1-2H3.
What are the key properties of 3-benzylidene-5-(2,4-dimethoxyphenyl)furan-2-one?
3-benzylidene-5-(2,4-dimethoxyphenyl)furan-2-one has a molecular weight of 308.33 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylidene-5-(2,4-dimethoxyphenyl)furan-2-one is sourced from PubChem (CID 867776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).