9-[3-[4-(2-fluorophenyl)phenyl]prop-1-en-2-yl]-1-oxaspiro[5.5]undecan-3-one

C25H27FO2 — CID 118562483

IUPAC9-[3-[4-(2-fluorophenyl)phenyl]prop-1-en-2-yl]-1-oxaspiro[5.5]undecan-3-one
SMILESC=C(Cc1ccc(-c2ccccc2F)cc1)C1CCC2(CCC(=O)CO2)CC1
InChIInChI=1S/C25H27FO2/c1-18(20-10-13-25(14-11-20)15-12-22(27)17-28-25)16-19-6-8-21(9-7-19)23-4-2-3-5-24(23)26/h2-9,20H,1,10-17H2
InChIKeyHZGVBCKNSFMNAA-UHFFFAOYSA-N
MW378.49 g/mol
LogP5.90
Rot. Bonds4

About 9-[3-[4-(2-fluorophenyl)phenyl]prop-1-en-2-yl]-1-oxaspiro[5.5]undecan-3-one

9-[3-[4-(2-fluorophenyl)phenyl]prop-1-en-2-yl]-1-oxaspiro[5.5]undecan-3-one (PubChem CID 118562483) has the molecular formula C25H27FO2 and a molecular weight of 378.49 g/mol. Its IUPAC name is 9-[3-[4-(2-fluorophenyl)phenyl]prop-1-en-2-yl]-1-oxaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[3-[4-(2-fluorophenyl)phenyl]prop-1-en-2-yl]-1-oxaspiro[5.5]undecan-3-one
PubChem CID118562483
Molecular FormulaC25H27FO2
Molecular Weight378.49 g/mol
Exact Mass378.20
IUPAC Name9-[3-[4-(2-fluorophenyl)phenyl]prop-1-en-2-yl]-1-oxaspiro[5.5]undecan-3-one
SMILESC=C(Cc1ccc(-c2ccccc2F)cc1)C1CCC2(CCC(=O)CO2)CC1
InChIInChI=1S/C25H27FO2/c1-18(20-10-13-25(14-11-20)15-12-22(27)17-28-25)16-19-6-8-21(9-7-19)23-4-2-3-5-24(23)26/h2-9,20H,1,10-17H2
InChIKeyHZGVBCKNSFMNAA-UHFFFAOYSA-N
XLogP5.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.49
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-(2-fluorophenyl)phenyl]prop-1-en-2-yl]-1-oxaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[3-[4-(2-fluorophenyl)phenyl]prop-1-en-2-yl]-1-oxaspiro[5.5]undecan-3-one (CID 118562483) is 9-[3-[4-(2-fluorophenyl)phenyl]prop-1-en-2-yl]-1-oxaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[3-[4-(2-fluorophenyl)phenyl]prop-1-en-2-yl]-1-oxaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[3-[4-(2-fluorophenyl)phenyl]prop-1-en-2-yl]-1-oxaspiro[5.5]undecan-3-one is C=C(Cc1ccc(-c2ccccc2F)cc1)C1CCC2(CCC(=O)CO2)CC1.
What is the InChIKey of 9-[3-[4-(2-fluorophenyl)phenyl]prop-1-en-2-yl]-1-oxaspiro[5.5]undecan-3-one?
The InChIKey is HZGVBCKNSFMNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FO2/c1-18(20-10-13-25(14-11-20)15-12-22(27)17-28-25)16-19-6-8-21(9-7-19)23-4-2-3-5-24(23)26/h2-9,20H,1,10-17H2.
What are the key properties of 9-[3-[4-(2-fluorophenyl)phenyl]prop-1-en-2-yl]-1-oxaspiro[5.5]undecan-3-one?
9-[3-[4-(2-fluorophenyl)phenyl]prop-1-en-2-yl]-1-oxaspiro[5.5]undecan-3-one has a molecular weight of 378.49 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[4-(2-fluorophenyl)phenyl]prop-1-en-2-yl]-1-oxaspiro[5.5]undecan-3-one is sourced from PubChem (CID 118562483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).