6-[(3,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one

C19H16O5 — CID 54035793

IUPAC6-[(3,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one
SMILESCOc1cc(C=C2Cc3cc4c(cc3C2=O)OCO4)cc(OC)c1
InChIInChI=1S/C19H16O5/c1-21-14-4-11(5-15(8-14)22-2)3-13-6-12-7-17-18(24-10-23-17)9-16(12)19(13)20/h3-5,7-9H,6,10H2,1-2H3
InChIKeyLIVNUPRFYJRWHI-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.25
Rot. Bonds3

About 6-[(3,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one

6-[(3,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one (PubChem CID 54035793) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is 6-[(3,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one.

Molecular Properties

Compound Name6-[(3,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one
PubChem CID54035793
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name6-[(3,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one
SMILESCOc1cc(C=C2Cc3cc4c(cc3C2=O)OCO4)cc(OC)c1
InChIInChI=1S/C19H16O5/c1-21-14-4-11(5-15(8-14)22-2)3-13-6-12-7-17-18(24-10-23-17)9-16(12)19(13)20/h3-5,7-9H,6,10H2,1-2H3
InChIKeyLIVNUPRFYJRWHI-UHFFFAOYSA-N
XLogP3.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one?
The IUPAC name of 6-[(3,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one (CID 54035793) is 6-[(3,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one.
What is the SMILES notation for 6-[(3,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one?
The canonical SMILES for 6-[(3,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one is COc1cc(C=C2Cc3cc4c(cc3C2=O)OCO4)cc(OC)c1.
What is the InChIKey of 6-[(3,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one?
The InChIKey is LIVNUPRFYJRWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5/c1-21-14-4-11(5-15(8-14)22-2)3-13-6-12-7-17-18(24-10-23-17)9-16(12)19(13)20/h3-5,7-9H,6,10H2,1-2H3.
What are the key properties of 6-[(3,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one?
6-[(3,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one has a molecular weight of 324.33 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one is sourced from PubChem (CID 54035793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).