(2S)-6-[4-(3-chloro-4-octoxyphenyl)phenyl]-2-cyclohexyl-4-ethyl-2-fluorohexanoic acid

C34H48ClFO3 — CID 70400294

IUPAC(2S)-6-[4-(3-chloro-4-octoxyphenyl)phenyl]-2-cyclohexyl-4-ethyl-2-fluorohexanoic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(CCC(CC)C[C@@](F)(C(=O)O)C3CCCCC3)cc2)cc1Cl
InChIInChI=1S/C34H48ClFO3/c1-3-5-6-7-8-12-23-39-32-22-21-29(24-31(32)35)28-19-17-27(18-20-28)16-15-26(4-2)25-34(36,33(37)38)30-13-10-9-11-14-30/h17-22,24,26,30H,3-16,23,25H2,1-2H3,(H,37,38)/t26?,34-/m0/s1
InChIKeyYQROUCPHCCKTLU-BFZOCEIISA-N
MW559.21 g/mol
LogP10.47
Rot. Bonds17

About (2S)-6-[4-(3-chloro-4-octoxyphenyl)phenyl]-2-cyclohexyl-4-ethyl-2-fluorohexanoic acid

(2S)-6-[4-(3-chloro-4-octoxyphenyl)phenyl]-2-cyclohexyl-4-ethyl-2-fluorohexanoic acid (PubChem CID 70400294) has the molecular formula C34H48ClFO3 and a molecular weight of 559.21 g/mol. Its IUPAC name is (2S)-6-[4-(3-chloro-4-octoxyphenyl)phenyl]-2-cyclohexyl-4-ethyl-2-fluorohexanoic acid.

Molecular Properties

Compound Name(2S)-6-[4-(3-chloro-4-octoxyphenyl)phenyl]-2-cyclohexyl-4-ethyl-2-fluorohexanoic acid
PubChem CID70400294
Molecular FormulaC34H48ClFO3
Molecular Weight559.21 g/mol
Exact Mass558.33
IUPAC Name(2S)-6-[4-(3-chloro-4-octoxyphenyl)phenyl]-2-cyclohexyl-4-ethyl-2-fluorohexanoic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(CCC(CC)C[C@@](F)(C(=O)O)C3CCCCC3)cc2)cc1Cl
InChIInChI=1S/C34H48ClFO3/c1-3-5-6-7-8-12-23-39-32-22-21-29(24-31(32)35)28-19-17-27(18-20-28)16-15-26(4-2)25-34(36,33(37)38)30-13-10-9-11-14-30/h17-22,24,26,30H,3-16,23,25H2,1-2H3,(H,37,38)/t26?,34-/m0/s1
InChIKeyYQROUCPHCCKTLU-BFZOCEIISA-N
XLogP10.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.21
LogP ≤ 510.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-6-[4-(3-chloro-4-octoxyphenyl)phenyl]-2-cyclohexyl-4-ethyl-2-fluorohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-cyclohexyl-4-ethyl-2-fluoro-6-[4-(3-fluoro-4-pentoxyphenyl)phenyl]hexanoic acid
CID 70400283
(2R)-4-[[4-(3-chloro-4-octoxyphenyl)phenoxy]methyl]-2-cyclohexyl-2-fluorohexanoic acid
CID 70399032
2-chloro-4-[4-(2-cyclohexylethyl)phenyl]-1-hexoxybenzene
CID 173349932
(2S)-2-cyclohexyl-2-fluoro-4-[[4-(5-hexyl-2-pyridinyl)phenoxy]methyl]hexanoic acid
CID 54033283
[4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623821
5-[4-(2-cyclohexylethyl)phenyl]-2-octoxybenzonitrile
CID 173349880
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
[4-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609631
4-(3-chloro-4-nonoxyphenyl)butan-2-amine
CID 83951315
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
[4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56613621

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[4-(3-chloro-4-octoxyphenyl)phenyl]-2-cyclohexyl-4-ethyl-2-fluorohexanoic acid?
The IUPAC name of (2S)-6-[4-(3-chloro-4-octoxyphenyl)phenyl]-2-cyclohexyl-4-ethyl-2-fluorohexanoic acid (CID 70400294) is (2S)-6-[4-(3-chloro-4-octoxyphenyl)phenyl]-2-cyclohexyl-4-ethyl-2-fluorohexanoic acid.
What is the SMILES notation for (2S)-6-[4-(3-chloro-4-octoxyphenyl)phenyl]-2-cyclohexyl-4-ethyl-2-fluorohexanoic acid?
The canonical SMILES for (2S)-6-[4-(3-chloro-4-octoxyphenyl)phenyl]-2-cyclohexyl-4-ethyl-2-fluorohexanoic acid is CCCCCCCCOc1ccc(-c2ccc(CCC(CC)C[C@@](F)(C(=O)O)C3CCCCC3)cc2)cc1Cl.
What is the InChIKey of (2S)-6-[4-(3-chloro-4-octoxyphenyl)phenyl]-2-cyclohexyl-4-ethyl-2-fluorohexanoic acid?
The InChIKey is YQROUCPHCCKTLU-BFZOCEIISA-N. The full InChI is InChI=1S/C34H48ClFO3/c1-3-5-6-7-8-12-23-39-32-22-21-29(24-31(32)35)28-19-17-27(18-20-28)16-15-26(4-2)25-34(36,33(37)38)30-13-10-9-11-14-30/h17-22,24,26,30H,3-16,23,25H2,1-2H3,(H,37,38)/t26?,34-/m0/s1.
What are the key properties of (2S)-6-[4-(3-chloro-4-octoxyphenyl)phenyl]-2-cyclohexyl-4-ethyl-2-fluorohexanoic acid?
(2S)-6-[4-(3-chloro-4-octoxyphenyl)phenyl]-2-cyclohexyl-4-ethyl-2-fluorohexanoic acid has a molecular weight of 559.21 g/mol, XLogP of 10.47, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[4-(3-chloro-4-octoxyphenyl)phenyl]-2-cyclohexyl-4-ethyl-2-fluorohexanoic acid is sourced from PubChem (CID 70400294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).