[4-[2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate

C34H49FO3 — CID 56611968

IUPAC[4-[2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCCCC[C@H](C)Oc1ccc(-c2ccc(CCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1
InChIInChI=1S/C34H49FO3/c1-4-6-8-9-10-26(3)37-31-24-20-30(21-25-31)29-18-14-27(15-19-29)12-13-28-16-22-32(23-17-28)38-34(36)33(35)11-7-5-2/h14-15,18-21,24-26,28,32-33H,4-13,16-17,22-23H2,1-3H3/t26-,28?,32?,33-/m0/s1
InChIKeyGHCCCWJBBWOJCM-WXBLHDPCSA-N
MW524.76 g/mol
LogP9.65
Rot. Bonds16

About [4-[2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate

[4-[2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate (PubChem CID 56611968) has the molecular formula C34H49FO3 and a molecular weight of 524.76 g/mol. Its IUPAC name is [4-[2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate.

Molecular Properties

Compound Name[4-[2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
PubChem CID56611968
Molecular FormulaC34H49FO3
Molecular Weight524.76 g/mol
Exact Mass524.37
IUPAC Name[4-[2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCCCC[C@H](C)Oc1ccc(-c2ccc(CCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1
InChIInChI=1S/C34H49FO3/c1-4-6-8-9-10-26(3)37-31-24-20-30(21-25-31)29-18-14-27(15-19-29)12-13-28-16-22-32(23-17-28)38-34(36)33(35)11-7-5-2/h14-15,18-21,24-26,28,32-33H,4-13,16-17,22-23H2,1-3H3/t26-,28?,32?,33-/m0/s1
InChIKeyGHCCCWJBBWOJCM-WXBLHDPCSA-N
XLogP9.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.76
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate with MolForge

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Related Compounds

[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56615612
[4-[2-[4-[3-bromo-4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56611291
[4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56635326
[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-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609631
[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-[2-[4-[4-[(2S)-2-fluoropentanoyl]oxycyclohexyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluoropentanoate
CID 56622443
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-methoxybenzoate
CID 56612332
[4-[[4-(5-nonylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluoroheptanoate
CID 54489674

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate?
The IUPAC name of [4-[2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate (CID 56611968) is [4-[2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate.
What is the SMILES notation for [4-[2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate?
The canonical SMILES for [4-[2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate is CCCCCC[C@H](C)Oc1ccc(-c2ccc(CCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1.
What is the InChIKey of [4-[2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate?
The InChIKey is GHCCCWJBBWOJCM-WXBLHDPCSA-N. The full InChI is InChI=1S/C34H49FO3/c1-4-6-8-9-10-26(3)37-31-24-20-30(21-25-31)29-18-14-27(15-19-29)12-13-28-16-22-32(23-17-28)38-34(36)33(35)11-7-5-2/h14-15,18-21,24-26,28,32-33H,4-13,16-17,22-23H2,1-3H3/t26-,28?,32?,33-/m0/s1.
What are the key properties of [4-[2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate?
[4-[2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate has a molecular weight of 524.76 g/mol, XLogP of 9.65, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate is sourced from PubChem (CID 56611968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).