5-[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]pentanoic acid

C31H36F2O2 — CID 157410806

IUPAC5-[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]pentanoic acid
SMILESCc1ccc(CC(CCCCc2ccc(CCCCC(=O)O)cc2)c2cc(F)cc(F)c2)cc1C
InChIInChI=1S/C31H36F2O2/c1-22-11-12-26(17-23(22)2)18-27(28-19-29(32)21-30(33)20-28)9-5-3-7-24-13-15-25(16-14-24)8-4-6-10-31(34)35/h11-17,19-21,27H,3-10,18H2,1-2H3,(H,34,35)
InChIKeyBOGOKJCYIDRXTI-UHFFFAOYSA-N
MW478.62 g/mol
LogP8.12
Rot. Bonds13

About 5-[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]pentanoic acid

5-[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]pentanoic acid (PubChem CID 157410806) has the molecular formula C31H36F2O2 and a molecular weight of 478.62 g/mol. Its IUPAC name is 5-[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]pentanoic acid
PubChem CID157410806
Molecular FormulaC31H36F2O2
Molecular Weight478.62 g/mol
Exact Mass478.27
IUPAC Name5-[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]pentanoic acid
SMILESCc1ccc(CC(CCCCc2ccc(CCCCC(=O)O)cc2)c2cc(F)cc(F)c2)cc1C
InChIInChI=1S/C31H36F2O2/c1-22-11-12-26(17-23(22)2)18-27(28-19-29(32)21-30(33)20-28)9-5-3-7-24-13-15-25(16-14-24)8-4-6-10-31(34)35/h11-17,19-21,27H,3-10,18H2,1-2H3,(H,34,35)
InChIKeyBOGOKJCYIDRXTI-UHFFFAOYSA-N
XLogP8.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 58.12
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

3-[[(8S)-8-(3,5-difluorophenyl)-9-(3,4-dimethylphenyl)nonyl]amino]propanoic acid
CID 125469233
4-[(5S)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]benzaldehyde
CID 125464909
1-[[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 90659696
5-(3-fluoro-4-methylphenyl)pentanoic acid
CID 169495010
5-[4-[3-(4-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]pentanoic acid
CID 147652068
6-(4-fluorophenyl)hexanoic acid
CID 14739735
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
4-(4-methyl-3-methylsulfanylphenyl)butanoic acid
CID 117322469
10-(4-methylphenyl)decanoic acid
CID 54262490
3-[4-(4-carboxybutyl)phenyl]hexanoic acid
CID 139936644
1,2-dimethyl-4-(6-phenylhexyl)benzene
CID 123294821
6-(3,4-dimethylphenyl)-2-methylhexan-3-one
CID 64504298

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]pentanoic acid?
The IUPAC name of 5-[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]pentanoic acid (CID 157410806) is 5-[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]pentanoic acid.
What is the SMILES notation for 5-[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]pentanoic acid?
The canonical SMILES for 5-[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]pentanoic acid is Cc1ccc(CC(CCCCc2ccc(CCCCC(=O)O)cc2)c2cc(F)cc(F)c2)cc1C.
What is the InChIKey of 5-[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]pentanoic acid?
The InChIKey is BOGOKJCYIDRXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2O2/c1-22-11-12-26(17-23(22)2)18-27(28-19-29(32)21-30(33)20-28)9-5-3-7-24-13-15-25(16-14-24)8-4-6-10-31(34)35/h11-17,19-21,27H,3-10,18H2,1-2H3,(H,34,35).
What are the key properties of 5-[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]pentanoic acid?
5-[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]pentanoic acid has a molecular weight of 478.62 g/mol, XLogP of 8.12, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]pentanoic acid is sourced from PubChem (CID 157410806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).