1-[5-[5-(4-fluorophenyl)octyl]-2-propan-2-yloxan-2-yl]ethanone

C24H37FO2 — CID 145191902

IUPAC1-[5-[5-(4-fluorophenyl)octyl]-2-propan-2-yloxan-2-yl]ethanone
SMILESCCCC(CCCCC1CCC(C(C)=O)(C(C)C)OC1)c1ccc(F)cc1
InChIInChI=1S/C24H37FO2/c1-5-8-21(22-11-13-23(25)14-12-22)10-7-6-9-20-15-16-24(18(2)3,19(4)26)27-17-20/h11-14,18,20-21H,5-10,15-17H2,1-4H3
InChIKeyKRXAICNHISPBOT-UHFFFAOYSA-N
MW376.56 g/mol
LogP6.68
Rot. Bonds10

About 1-[5-[5-(4-fluorophenyl)octyl]-2-propan-2-yloxan-2-yl]ethanone

1-[5-[5-(4-fluorophenyl)octyl]-2-propan-2-yloxan-2-yl]ethanone (PubChem CID 145191902) has the molecular formula C24H37FO2 and a molecular weight of 376.56 g/mol. Its IUPAC name is 1-[5-[5-(4-fluorophenyl)octyl]-2-propan-2-yloxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[5-(4-fluorophenyl)octyl]-2-propan-2-yloxan-2-yl]ethanone
PubChem CID145191902
Molecular FormulaC24H37FO2
Molecular Weight376.56 g/mol
Exact Mass376.28
IUPAC Name1-[5-[5-(4-fluorophenyl)octyl]-2-propan-2-yloxan-2-yl]ethanone
SMILESCCCC(CCCCC1CCC(C(C)=O)(C(C)C)OC1)c1ccc(F)cc1
InChIInChI=1S/C24H37FO2/c1-5-8-21(22-11-13-23(25)14-12-22)10-7-6-9-20-15-16-24(18(2)3,19(4)26)27-17-20/h11-14,18,20-21H,5-10,15-17H2,1-4H3
InChIKeyKRXAICNHISPBOT-UHFFFAOYSA-N
XLogP6.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.56
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (2R)-2-fluoro-4,4-diphenylbutanoate
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CID 168329187

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-(4-fluorophenyl)octyl]-2-propan-2-yloxan-2-yl]ethanone?
The IUPAC name of 1-[5-[5-(4-fluorophenyl)octyl]-2-propan-2-yloxan-2-yl]ethanone (CID 145191902) is 1-[5-[5-(4-fluorophenyl)octyl]-2-propan-2-yloxan-2-yl]ethanone.
What is the SMILES notation for 1-[5-[5-(4-fluorophenyl)octyl]-2-propan-2-yloxan-2-yl]ethanone?
The canonical SMILES for 1-[5-[5-(4-fluorophenyl)octyl]-2-propan-2-yloxan-2-yl]ethanone is CCCC(CCCCC1CCC(C(C)=O)(C(C)C)OC1)c1ccc(F)cc1.
What is the InChIKey of 1-[5-[5-(4-fluorophenyl)octyl]-2-propan-2-yloxan-2-yl]ethanone?
The InChIKey is KRXAICNHISPBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37FO2/c1-5-8-21(22-11-13-23(25)14-12-22)10-7-6-9-20-15-16-24(18(2)3,19(4)26)27-17-20/h11-14,18,20-21H,5-10,15-17H2,1-4H3.
What are the key properties of 1-[5-[5-(4-fluorophenyl)octyl]-2-propan-2-yloxan-2-yl]ethanone?
1-[5-[5-(4-fluorophenyl)octyl]-2-propan-2-yloxan-2-yl]ethanone has a molecular weight of 376.56 g/mol, XLogP of 6.68, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-(4-fluorophenyl)octyl]-2-propan-2-yloxan-2-yl]ethanone is sourced from PubChem (CID 145191902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).