(6E)-6-[(2,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one

C19H16O5 — CID 155817371

IUPAC(6E)-6-[(2,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one
SMILESCOc1ccc(OC)c(/C=C2\Cc3cc4c(cc3C2=O)OCO4)c1
InChIInChI=1S/C19H16O5/c1-21-14-3-4-16(22-2)12(7-14)6-13-5-11-8-17-18(24-10-23-17)9-15(11)19(13)20/h3-4,6-9H,5,10H2,1-2H3/b13-6+
InChIKeyHIOJDSBCBLRTDM-AWNIVKPZSA-N
MW324.33 g/mol
LogP3.25
Rot. Bonds3

About (6E)-6-[(2,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one

(6E)-6-[(2,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one (PubChem CID 155817371) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is (6E)-6-[(2,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one.

Molecular Properties

Compound Name(6E)-6-[(2,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one
PubChem CID155817371
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name(6E)-6-[(2,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one
SMILESCOc1ccc(OC)c(/C=C2\Cc3cc4c(cc3C2=O)OCO4)c1
InChIInChI=1S/C19H16O5/c1-21-14-3-4-16(22-2)12(7-14)6-13-5-11-8-17-18(24-10-23-17)9-15(11)19(13)20/h3-4,6-9H,5,10H2,1-2H3/b13-6+
InChIKeyHIOJDSBCBLRTDM-AWNIVKPZSA-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 (6E)-6-[(2,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one?
The IUPAC name of (6E)-6-[(2,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one (CID 155817371) is (6E)-6-[(2,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one.
What is the SMILES notation for (6E)-6-[(2,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one?
The canonical SMILES for (6E)-6-[(2,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one is COc1ccc(OC)c(/C=C2\Cc3cc4c(cc3C2=O)OCO4)c1.
What is the InChIKey of (6E)-6-[(2,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one?
The InChIKey is HIOJDSBCBLRTDM-AWNIVKPZSA-N. The full InChI is InChI=1S/C19H16O5/c1-21-14-3-4-16(22-2)12(7-14)6-13-5-11-8-17-18(24-10-23-17)9-15(11)19(13)20/h3-4,6-9H,5,10H2,1-2H3/b13-6+.
What are the key properties of (6E)-6-[(2,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one?
(6E)-6-[(2,5-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 (6E)-6-[(2,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one is sourced from PubChem (CID 155817371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).