4-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-2,3-dihydroinden-1-one

C24H17FO2 — CID 127031150

IUPAC4-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-2,3-dihydroinden-1-one
SMILESO=C1CCc2c(/C=C3\c4ccccc4COc4cc(F)ccc43)cccc21
InChIInChI=1S/C24H17FO2/c25-17-8-9-21-22(12-15-5-3-7-20-19(15)10-11-23(20)26)18-6-2-1-4-16(18)14-27-24(21)13-17/h1-9,12-13H,10-11,14H2/b22-12+
InChIKeyBKVOJUMRHPALSJ-WSDLNYQXSA-N
MW356.40 g/mol
LogP5.44
Rot. Bonds1

About 4-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-2,3-dihydroinden-1-one

4-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-2,3-dihydroinden-1-one (PubChem CID 127031150) has the molecular formula C24H17FO2 and a molecular weight of 356.40 g/mol. Its IUPAC name is 4-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-2,3-dihydroinden-1-one
PubChem CID127031150
Molecular FormulaC24H17FO2
Molecular Weight356.40 g/mol
Exact Mass356.12
IUPAC Name4-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-2,3-dihydroinden-1-one
SMILESO=C1CCc2c(/C=C3\c4ccccc4COc4cc(F)ccc43)cccc21
InChIInChI=1S/C24H17FO2/c25-17-8-9-21-22(12-15-5-3-7-20-19(15)10-11-23(20)26)18-6-2-1-4-16(18)14-27-24(21)13-17/h1-9,12-13H,10-11,14H2/b22-12+
InChIKeyBKVOJUMRHPALSJ-WSDLNYQXSA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.40
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-2,3-dihydroinden-1-one?
The IUPAC name of 4-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-2,3-dihydroinden-1-one (CID 127031150) is 4-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 4-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-2,3-dihydroinden-1-one is O=C1CCc2c(/C=C3\c4ccccc4COc4cc(F)ccc43)cccc21.
What is the InChIKey of 4-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-2,3-dihydroinden-1-one?
The InChIKey is BKVOJUMRHPALSJ-WSDLNYQXSA-N. The full InChI is InChI=1S/C24H17FO2/c25-17-8-9-21-22(12-15-5-3-7-20-19(15)10-11-23(20)26)18-6-2-1-4-16(18)14-27-24(21)13-17/h1-9,12-13H,10-11,14H2/b22-12+.
What are the key properties of 4-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-2,3-dihydroinden-1-one?
4-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-2,3-dihydroinden-1-one has a molecular weight of 356.40 g/mol, XLogP of 5.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 127031150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).