4'-[(E)-2-(4-fluorophenyl)ethenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

C29H26FNO4 — CID 11998706

IUPAC4'-[(E)-2-(4-fluorophenyl)ethenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESCCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(/C=C/c3ccc(F)cc3)cccc21
InChIInChI=1S/C29H26FNO4/c1-2-3-4-14-31-23-7-5-6-20(11-8-19-9-12-21(30)13-10-19)27(23)29(28(31)32)17-33-24-16-26-25(15-22(24)29)34-18-35-26/h5-13,15-16H,2-4,14,17-18H2,1H3/b11-8+
InChIKeyHYJSXMVKPXUMEX-DHZHZOJOSA-N
MW471.53 g/mol
LogP5.94
Rot. Bonds6

About 4'-[(E)-2-(4-fluorophenyl)ethenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

4'-[(E)-2-(4-fluorophenyl)ethenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (PubChem CID 11998706) has the molecular formula C29H26FNO4 and a molecular weight of 471.53 g/mol. Its IUPAC name is 4'-[(E)-2-(4-fluorophenyl)ethenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.

Molecular Properties

Compound Name4'-[(E)-2-(4-fluorophenyl)ethenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
PubChem CID11998706
Molecular FormulaC29H26FNO4
Molecular Weight471.53 g/mol
Exact Mass471.18
IUPAC Name4'-[(E)-2-(4-fluorophenyl)ethenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESCCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(/C=C/c3ccc(F)cc3)cccc21
InChIInChI=1S/C29H26FNO4/c1-2-3-4-14-31-23-7-5-6-20(11-8-19-9-12-21(30)13-10-19)27(23)29(28(31)32)17-33-24-16-26-25(15-22(24)29)34-18-35-26/h5-13,15-16H,2-4,14,17-18H2,1H3/b11-8+
InChIKeyHYJSXMVKPXUMEX-DHZHZOJOSA-N
XLogP5.94
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4'-[(E)-2-(4-fluorophenyl)ethenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The IUPAC name of 4'-[(E)-2-(4-fluorophenyl)ethenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (CID 11998706) is 4'-[(E)-2-(4-fluorophenyl)ethenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.
What is the SMILES notation for 4'-[(E)-2-(4-fluorophenyl)ethenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The canonical SMILES for 4'-[(E)-2-(4-fluorophenyl)ethenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is CCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2c(/C=C/c3ccc(F)cc3)cccc21.
What is the InChIKey of 4'-[(E)-2-(4-fluorophenyl)ethenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The InChIKey is HYJSXMVKPXUMEX-DHZHZOJOSA-N. The full InChI is InChI=1S/C29H26FNO4/c1-2-3-4-14-31-23-7-5-6-20(11-8-19-9-12-21(30)13-10-19)27(23)29(28(31)32)17-33-24-16-26-25(15-22(24)29)34-18-35-26/h5-13,15-16H,2-4,14,17-18H2,1H3/b11-8+.
What are the key properties of 4'-[(E)-2-(4-fluorophenyl)ethenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
4'-[(E)-2-(4-fluorophenyl)ethenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one has a molecular weight of 471.53 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[(E)-2-(4-fluorophenyl)ethenyl]-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is sourced from PubChem (CID 11998706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).