8-[1-[2-fluoro-4-[4-(2-fluoro-4-hexylphenyl)phenyl]phenyl]cyclopentyl]octanoic acid

C37H46F2O2 — CID 70181075

IUPAC8-[1-[2-fluoro-4-[4-(2-fluoro-4-hexylphenyl)phenyl]phenyl]cyclopentyl]octanoic acid
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C4(CCCCCCCC(=O)O)CCCC4)c(F)c3)cc2)c(F)c1
InChIInChI=1S/C37H46F2O2/c1-2-3-4-8-13-28-15-21-32(34(38)26-28)30-18-16-29(17-19-30)31-20-22-33(35(39)27-31)37(24-11-12-25-37)23-10-7-5-6-9-14-36(40)41/h15-22,26-27H,2-14,23-25H2,1H3,(H,40,41)
InChIKeyQHPSMYJYGJZLPI-UHFFFAOYSA-N
MW560.77 g/mol
LogP11.05
Rot. Bonds16

About 8-[1-[2-fluoro-4-[4-(2-fluoro-4-hexylphenyl)phenyl]phenyl]cyclopentyl]octanoic acid

8-[1-[2-fluoro-4-[4-(2-fluoro-4-hexylphenyl)phenyl]phenyl]cyclopentyl]octanoic acid (PubChem CID 70181075) has the molecular formula C37H46F2O2 and a molecular weight of 560.77 g/mol. Its IUPAC name is 8-[1-[2-fluoro-4-[4-(2-fluoro-4-hexylphenyl)phenyl]phenyl]cyclopentyl]octanoic acid.

Molecular Properties

Compound Name8-[1-[2-fluoro-4-[4-(2-fluoro-4-hexylphenyl)phenyl]phenyl]cyclopentyl]octanoic acid
PubChem CID70181075
Molecular FormulaC37H46F2O2
Molecular Weight560.77 g/mol
Exact Mass560.35
IUPAC Name8-[1-[2-fluoro-4-[4-(2-fluoro-4-hexylphenyl)phenyl]phenyl]cyclopentyl]octanoic acid
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(C4(CCCCCCCC(=O)O)CCCC4)c(F)c3)cc2)c(F)c1
InChIInChI=1S/C37H46F2O2/c1-2-3-4-8-13-28-15-21-32(34(38)26-28)30-18-16-29(17-19-30)31-20-22-33(35(39)27-31)37(24-11-12-25-37)23-10-7-5-6-9-14-36(40)41/h15-22,26-27H,2-14,23-25H2,1H3,(H,40,41)
InChIKeyQHPSMYJYGJZLPI-UHFFFAOYSA-N
XLogP11.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.77
LogP ≤ 511.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-bromobutyl)phenyl]-2-fluoro-4-(4-pentylphenyl)benzene;carbon dioxide;5-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]pentanoic acid
CID 158526207
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
4-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-methylidenebutan-1-ol
CID 139457380
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
[4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate
CID 157333452
4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid
CID 67897290
2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenol
CID 139457352
ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate
CID 101062327
3-[2-[3-fluoro-4-(4-heptylphenyl)phenyl]ethylamino]cyclopentane-1,1-dicarboxylic acid
CID 68991774
1,4-bis(4-butylphenyl)-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;4-(4-butylphenyl)-2-fluoro-1-(4-pentylphenyl)benzene;1-(4-ethylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;2-fluoro-1,4-bis(4-pentylphenyl)benzene;2-fluoro-4-(4-pentylphenyl)-1-(4-propylphenyl)benzene
CID 167612803
2,3-difluoro-6-(2-fluoro-4-hexylphenyl)naphthalene
CID 139847283

Frequently Asked Questions

What is the IUPAC name of 8-[1-[2-fluoro-4-[4-(2-fluoro-4-hexylphenyl)phenyl]phenyl]cyclopentyl]octanoic acid?
The IUPAC name of 8-[1-[2-fluoro-4-[4-(2-fluoro-4-hexylphenyl)phenyl]phenyl]cyclopentyl]octanoic acid (CID 70181075) is 8-[1-[2-fluoro-4-[4-(2-fluoro-4-hexylphenyl)phenyl]phenyl]cyclopentyl]octanoic acid.
What is the SMILES notation for 8-[1-[2-fluoro-4-[4-(2-fluoro-4-hexylphenyl)phenyl]phenyl]cyclopentyl]octanoic acid?
The canonical SMILES for 8-[1-[2-fluoro-4-[4-(2-fluoro-4-hexylphenyl)phenyl]phenyl]cyclopentyl]octanoic acid is CCCCCCc1ccc(-c2ccc(-c3ccc(C4(CCCCCCCC(=O)O)CCCC4)c(F)c3)cc2)c(F)c1.
What is the InChIKey of 8-[1-[2-fluoro-4-[4-(2-fluoro-4-hexylphenyl)phenyl]phenyl]cyclopentyl]octanoic acid?
The InChIKey is QHPSMYJYGJZLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F2O2/c1-2-3-4-8-13-28-15-21-32(34(38)26-28)30-18-16-29(17-19-30)31-20-22-33(35(39)27-31)37(24-11-12-25-37)23-10-7-5-6-9-14-36(40)41/h15-22,26-27H,2-14,23-25H2,1H3,(H,40,41).
What are the key properties of 8-[1-[2-fluoro-4-[4-(2-fluoro-4-hexylphenyl)phenyl]phenyl]cyclopentyl]octanoic acid?
8-[1-[2-fluoro-4-[4-(2-fluoro-4-hexylphenyl)phenyl]phenyl]cyclopentyl]octanoic acid has a molecular weight of 560.77 g/mol, XLogP of 11.05, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[2-fluoro-4-[4-(2-fluoro-4-hexylphenyl)phenyl]phenyl]cyclopentyl]octanoic acid is sourced from PubChem (CID 70181075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).