4-[2-(3-fluoro-4-octoxyphenyl)phenyl]octanoic acid

C28H39FO3 — CID 67899443

IUPAC4-[2-(3-fluoro-4-octoxyphenyl)phenyl]octanoic acid
SMILESCCCCCCCCOc1ccc(-c2ccccc2C(CCCC)CCC(=O)O)cc1F
InChIInChI=1S/C28H39FO3/c1-3-5-7-8-9-12-20-32-27-18-16-23(21-26(27)29)25-15-11-10-14-24(25)22(13-6-4-2)17-19-28(30)31/h10-11,14-16,18,21-22H,3-9,12-13,17,19-20H2,1-2H3,(H,30,31)
InChIKeyOKLDMGFMQPHYNM-UHFFFAOYSA-N
MW442.62 g/mol
LogP8.37
Rot. Bonds16

About 4-[2-(3-fluoro-4-octoxyphenyl)phenyl]octanoic acid

4-[2-(3-fluoro-4-octoxyphenyl)phenyl]octanoic acid (PubChem CID 67899443) has the molecular formula C28H39FO3 and a molecular weight of 442.62 g/mol. Its IUPAC name is 4-[2-(3-fluoro-4-octoxyphenyl)phenyl]octanoic acid.

Molecular Properties

Compound Name4-[2-(3-fluoro-4-octoxyphenyl)phenyl]octanoic acid
PubChem CID67899443
Molecular FormulaC28H39FO3
Molecular Weight442.62 g/mol
Exact Mass442.29
IUPAC Name4-[2-(3-fluoro-4-octoxyphenyl)phenyl]octanoic acid
SMILESCCCCCCCCOc1ccc(-c2ccccc2C(CCCC)CCC(=O)O)cc1F
InChIInChI=1S/C28H39FO3/c1-3-5-7-8-9-12-20-32-27-18-16-23(21-26(27)29)25-15-11-10-14-24(25)22(13-6-4-2)17-19-28(30)31/h10-11,14-16,18,21-22H,3-9,12-13,17,19-20H2,1-2H3,(H,30,31)
InChIKeyOKLDMGFMQPHYNM-UHFFFAOYSA-N
XLogP8.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 58.37
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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Related Compounds

2-fluoro-4-[2-(3-fluoro-4-heptylphenyl)phenyl]-1-octoxybenzene
CID 161025706
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate
CID 54154987
2-fluoro-4-(3-fluoro-4-hexoxyphenyl)-1-phenylmethoxybenzene
CID 19430958
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
5-(2-acetylphenyl)-2-nonoxybenzoic acid
CID 171991081
2-fluoro-4-(2-fluorophenyl)-1-propoxybenzene
CID 174492898
2-fluoro-4-(3-fluorophenyl)-1-hexoxybenzene
CID 57117774
2-(4-decoxy-2,3-difluorophenyl)-4-(4-decoxy-3-fluorophenyl)benzoic acid
CID 67899323
octyl 2-fluoro-3-(3-fluoro-4-hexoxyphenyl)-4-phenylbenzenecarboperoxoate
CID 57289455
2-chloro-3-fluoro-1-(3-fluoro-4-hexoxyphenyl)-4-pentoxybenzene
CID 125479166

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluoro-4-octoxyphenyl)phenyl]octanoic acid?
The IUPAC name of 4-[2-(3-fluoro-4-octoxyphenyl)phenyl]octanoic acid (CID 67899443) is 4-[2-(3-fluoro-4-octoxyphenyl)phenyl]octanoic acid.
What is the SMILES notation for 4-[2-(3-fluoro-4-octoxyphenyl)phenyl]octanoic acid?
The canonical SMILES for 4-[2-(3-fluoro-4-octoxyphenyl)phenyl]octanoic acid is CCCCCCCCOc1ccc(-c2ccccc2C(CCCC)CCC(=O)O)cc1F.
What is the InChIKey of 4-[2-(3-fluoro-4-octoxyphenyl)phenyl]octanoic acid?
The InChIKey is OKLDMGFMQPHYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FO3/c1-3-5-7-8-9-12-20-32-27-18-16-23(21-26(27)29)25-15-11-10-14-24(25)22(13-6-4-2)17-19-28(30)31/h10-11,14-16,18,21-22H,3-9,12-13,17,19-20H2,1-2H3,(H,30,31).
What are the key properties of 4-[2-(3-fluoro-4-octoxyphenyl)phenyl]octanoic acid?
4-[2-(3-fluoro-4-octoxyphenyl)phenyl]octanoic acid has a molecular weight of 442.62 g/mol, XLogP of 8.37, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluoro-4-octoxyphenyl)phenyl]octanoic acid is sourced from PubChem (CID 67899443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).