[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate

C31H43FO2 — CID 56615612

IUPAC[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCCCc1ccc(-c2ccc(CCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1
InChIInChI=1S/C31H43FO2/c1-3-5-7-8-24-12-18-27(19-13-24)28-20-14-25(15-21-28)10-11-26-16-22-29(23-17-26)34-31(33)30(32)9-6-4-2/h12-15,18-21,26,29-30H,3-11,16-17,22-23H2,1-2H3/t26?,29?,30-/m0/s1
InChIKeyOMGLXQRIIRYFCY-YMFGIUHLSA-N
MW466.68 g/mol
LogP8.65
Rot. Bonds13

About [4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate

[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate (PubChem CID 56615612) has the molecular formula C31H43FO2 and a molecular weight of 466.68 g/mol. Its IUPAC name is [4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate.

Molecular Properties

Compound Name[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
PubChem CID56615612
Molecular FormulaC31H43FO2
Molecular Weight466.68 g/mol
Exact Mass466.32
IUPAC Name[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCCCc1ccc(-c2ccc(CCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1
InChIInChI=1S/C31H43FO2/c1-3-5-7-8-24-12-18-27(19-13-24)28-20-14-25(15-21-28)10-11-26-16-22-29(23-17-26)34-31(33)30(32)9-6-4-2/h12-15,18-21,26,29-30H,3-11,16-17,22-23H2,1-2H3/t26?,29?,30-/m0/s1
InChIKeyOMGLXQRIIRYFCY-YMFGIUHLSA-N
XLogP8.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.68
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56611968
[4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56613621
[4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623821
[4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56635326
[4-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609631
[4-[2-[4-[3-bromo-4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56611291
[4-[2-[4-[4-[(2S)-2-fluoropentanoyl]oxycyclohexyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluoropentanoate
CID 56622443
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-propoxybenzoate
CID 56629118
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-decoxy-2-fluorobenzoate
CID 56618678
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 2-fluoro-4-octoxybenzoate
CID 56619707
[4-[[4-(5-nonylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluoroheptanoate
CID 54489674
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56626319

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate?
The IUPAC name of [4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate (CID 56615612) is [4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate.
What is the SMILES notation for [4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate?
The canonical SMILES for [4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate is CCCCCc1ccc(-c2ccc(CCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1.
What is the InChIKey of [4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate?
The InChIKey is OMGLXQRIIRYFCY-YMFGIUHLSA-N. The full InChI is InChI=1S/C31H43FO2/c1-3-5-7-8-24-12-18-27(19-13-24)28-20-14-25(15-21-28)10-11-26-16-22-29(23-17-26)34-31(33)30(32)9-6-4-2/h12-15,18-21,26,29-30H,3-11,16-17,22-23H2,1-2H3/t26?,29?,30-/m0/s1.
What are the key properties of [4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate?
[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate has a molecular weight of 466.68 g/mol, XLogP of 8.65, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate is sourced from PubChem (CID 56615612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).