1-benzylidene-6,7-dimethoxy-3,4-diphenylisochromene

C30H24O3 — CID 3760293

IUPAC1-benzylidene-6,7-dimethoxy-3,4-diphenylisochromene
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)=C(c1ccccc1)OC2=Cc1ccccc1
InChIInChI=1S/C30H24O3/c1-31-27-19-24-25(20-28(27)32-2)29(22-14-8-4-9-15-22)30(23-16-10-5-11-17-23)33-26(24)18-21-12-6-3-7-13-21/h3-20H,1-2H3
InChIKeyJFRRQEQQRRZZLM-UHFFFAOYSA-N
MW432.52 g/mol
LogP7.15
Rot. Bonds5

About 1-benzylidene-6,7-dimethoxy-3,4-diphenylisochromene

1-benzylidene-6,7-dimethoxy-3,4-diphenylisochromene (PubChem CID 3760293) has the molecular formula C30H24O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-benzylidene-6,7-dimethoxy-3,4-diphenylisochromene.

Molecular Properties

Compound Name1-benzylidene-6,7-dimethoxy-3,4-diphenylisochromene
PubChem CID3760293
Molecular FormulaC30H24O3
Molecular Weight432.52 g/mol
Exact Mass432.17
IUPAC Name1-benzylidene-6,7-dimethoxy-3,4-diphenylisochromene
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)=C(c1ccccc1)OC2=Cc1ccccc1
InChIInChI=1S/C30H24O3/c1-31-27-19-24-25(20-28(27)32-2)29(22-14-8-4-9-15-22)30(23-16-10-5-11-17-23)33-26(24)18-21-12-6-3-7-13-21/h3-20H,1-2H3
InChIKeyJFRRQEQQRRZZLM-UHFFFAOYSA-N
XLogP7.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzylidene-6,7-dimethoxy-3,4-diphenylisochromene?
The IUPAC name of 1-benzylidene-6,7-dimethoxy-3,4-diphenylisochromene (CID 3760293) is 1-benzylidene-6,7-dimethoxy-3,4-diphenylisochromene.
What is the SMILES notation for 1-benzylidene-6,7-dimethoxy-3,4-diphenylisochromene?
The canonical SMILES for 1-benzylidene-6,7-dimethoxy-3,4-diphenylisochromene is COc1cc2c(cc1OC)C(c1ccccc1)=C(c1ccccc1)OC2=Cc1ccccc1.
What is the InChIKey of 1-benzylidene-6,7-dimethoxy-3,4-diphenylisochromene?
The InChIKey is JFRRQEQQRRZZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O3/c1-31-27-19-24-25(20-28(27)32-2)29(22-14-8-4-9-15-22)30(23-16-10-5-11-17-23)33-26(24)18-21-12-6-3-7-13-21/h3-20H,1-2H3.
What are the key properties of 1-benzylidene-6,7-dimethoxy-3,4-diphenylisochromene?
1-benzylidene-6,7-dimethoxy-3,4-diphenylisochromene has a molecular weight of 432.52 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylidene-6,7-dimethoxy-3,4-diphenylisochromene is sourced from PubChem (CID 3760293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).