1-(3-chlorophenyl)-1-(3-fluoro-5-methoxyphenyl)octan-1-ol

C21H26ClFO2 — CID 70686836

IUPAC1-(3-chlorophenyl)-1-(3-fluoro-5-methoxyphenyl)octan-1-ol
SMILESCCCCCCCC(O)(c1cccc(Cl)c1)c1cc(F)cc(OC)c1
InChIInChI=1S/C21H26ClFO2/c1-3-4-5-6-7-11-21(24,16-9-8-10-18(22)12-16)17-13-19(23)15-20(14-17)25-2/h8-10,12-15,24H,3-7,11H2,1-2H3
InChIKeyPSOWQBJPHSBCMA-UHFFFAOYSA-N
MW364.89 g/mol
LogP6.08
Rot. Bonds9

About 1-(3-chlorophenyl)-1-(3-fluoro-5-methoxyphenyl)octan-1-ol

1-(3-chlorophenyl)-1-(3-fluoro-5-methoxyphenyl)octan-1-ol (PubChem CID 70686836) has the molecular formula C21H26ClFO2 and a molecular weight of 364.89 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-1-(3-fluoro-5-methoxyphenyl)octan-1-ol.

Molecular Properties

Compound Name1-(3-chlorophenyl)-1-(3-fluoro-5-methoxyphenyl)octan-1-ol
PubChem CID70686836
Molecular FormulaC21H26ClFO2
Molecular Weight364.89 g/mol
Exact Mass364.16
IUPAC Name1-(3-chlorophenyl)-1-(3-fluoro-5-methoxyphenyl)octan-1-ol
SMILESCCCCCCCC(O)(c1cccc(Cl)c1)c1cc(F)cc(OC)c1
InChIInChI=1S/C21H26ClFO2/c1-3-4-5-6-7-11-21(24,16-9-8-10-18(22)12-16)17-13-19(23)15-20(14-17)25-2/h8-10,12-15,24H,3-7,11H2,1-2H3
InChIKeyPSOWQBJPHSBCMA-UHFFFAOYSA-N
XLogP6.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.89
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-1-(3-fluoro-5-methoxyphenyl)octan-1-ol?
The IUPAC name of 1-(3-chlorophenyl)-1-(3-fluoro-5-methoxyphenyl)octan-1-ol (CID 70686836) is 1-(3-chlorophenyl)-1-(3-fluoro-5-methoxyphenyl)octan-1-ol.
What is the SMILES notation for 1-(3-chlorophenyl)-1-(3-fluoro-5-methoxyphenyl)octan-1-ol?
The canonical SMILES for 1-(3-chlorophenyl)-1-(3-fluoro-5-methoxyphenyl)octan-1-ol is CCCCCCCC(O)(c1cccc(Cl)c1)c1cc(F)cc(OC)c1.
What is the InChIKey of 1-(3-chlorophenyl)-1-(3-fluoro-5-methoxyphenyl)octan-1-ol?
The InChIKey is PSOWQBJPHSBCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFO2/c1-3-4-5-6-7-11-21(24,16-9-8-10-18(22)12-16)17-13-19(23)15-20(14-17)25-2/h8-10,12-15,24H,3-7,11H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-1-(3-fluoro-5-methoxyphenyl)octan-1-ol?
1-(3-chlorophenyl)-1-(3-fluoro-5-methoxyphenyl)octan-1-ol has a molecular weight of 364.89 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-1-(3-fluoro-5-methoxyphenyl)octan-1-ol is sourced from PubChem (CID 70686836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).