[2-fluoro-4-(4-fluorophenyl)phenyl] 6-methyloctanoate

C21H24F2O2 — CID 54235978

IUPAC[2-fluoro-4-(4-fluorophenyl)phenyl] 6-methyloctanoate
SMILESCCC(C)CCCCC(=O)Oc1ccc(-c2ccc(F)cc2)cc1F
InChIInChI=1S/C21H24F2O2/c1-3-15(2)6-4-5-7-21(24)25-20-13-10-17(14-19(20)23)16-8-11-18(22)12-9-16/h8-15H,3-7H2,1-2H3
InChIKeyQMPFKIOSXGQNOE-UHFFFAOYSA-N
MW346.42 g/mol
LogP6.14
Rot. Bonds8

About [2-fluoro-4-(4-fluorophenyl)phenyl] 6-methyloctanoate

[2-fluoro-4-(4-fluorophenyl)phenyl] 6-methyloctanoate (PubChem CID 54235978) has the molecular formula C21H24F2O2 and a molecular weight of 346.42 g/mol. Its IUPAC name is [2-fluoro-4-(4-fluorophenyl)phenyl] 6-methyloctanoate.

Molecular Properties

Compound Name[2-fluoro-4-(4-fluorophenyl)phenyl] 6-methyloctanoate
PubChem CID54235978
Molecular FormulaC21H24F2O2
Molecular Weight346.42 g/mol
Exact Mass346.17
IUPAC Name[2-fluoro-4-(4-fluorophenyl)phenyl] 6-methyloctanoate
SMILESCCC(C)CCCCC(=O)Oc1ccc(-c2ccc(F)cc2)cc1F
InChIInChI=1S/C21H24F2O2/c1-3-15(2)6-4-5-7-21(24)25-20-13-10-17(14-19(20)23)16-8-11-18(22)12-9-16/h8-15H,3-7H2,1-2H3
InChIKeyQMPFKIOSXGQNOE-UHFFFAOYSA-N
XLogP6.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.42
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-4-(4-fluorophenyl)phenyl] pentanoate
CID 54239490
[2-fluoro-4-(4-fluorophenyl)phenyl] butanoate;[2-fluoro-4-(4-fluorophenyl)phenyl] propanoate
CID 23174129
[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] nonanoate
CID 14692481
[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] dodecanoate
CID 14692483
decyl 4-[3-fluoro-4-[(6S)-6-methyloctoxy]phenyl]benzoate
CID 14692467
[4-(2-decylpyrimidin-5-yl)-2-fluorophenyl] heptanoate
CID 15027168
1-dodecoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene
CID 21248151
1-decoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene
CID 21248140
[2-fluoro-4-(3-fluorophenyl)phenyl] (2S)-2-methylbutanoate
CID 54290430
(4-fluoro-2-nonanoyloxyphenyl) nonanoate
CID 142724563
(2,4-difluorophenyl) propanoate
CID 18525986
[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenyl] pentanoate
CID 19008379

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(4-fluorophenyl)phenyl] 6-methyloctanoate?
The IUPAC name of [2-fluoro-4-(4-fluorophenyl)phenyl] 6-methyloctanoate (CID 54235978) is [2-fluoro-4-(4-fluorophenyl)phenyl] 6-methyloctanoate.
What is the SMILES notation for [2-fluoro-4-(4-fluorophenyl)phenyl] 6-methyloctanoate?
The canonical SMILES for [2-fluoro-4-(4-fluorophenyl)phenyl] 6-methyloctanoate is CCC(C)CCCCC(=O)Oc1ccc(-c2ccc(F)cc2)cc1F.
What is the InChIKey of [2-fluoro-4-(4-fluorophenyl)phenyl] 6-methyloctanoate?
The InChIKey is QMPFKIOSXGQNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2O2/c1-3-15(2)6-4-5-7-21(24)25-20-13-10-17(14-19(20)23)16-8-11-18(22)12-9-16/h8-15H,3-7H2,1-2H3.
What are the key properties of [2-fluoro-4-(4-fluorophenyl)phenyl] 6-methyloctanoate?
[2-fluoro-4-(4-fluorophenyl)phenyl] 6-methyloctanoate has a molecular weight of 346.42 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(4-fluorophenyl)phenyl] 6-methyloctanoate is sourced from PubChem (CID 54235978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).