[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 2-fluoro-4-octoxybenzoate

C35H48F2O5 — CID 56619707

IUPAC[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 2-fluoro-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)c(F)c1
InChIInChI=1S/C35H48F2O5/c1-3-5-7-8-9-10-24-40-30-22-23-31(33(37)25-30)34(38)41-28-18-14-26(15-19-28)12-13-27-16-20-29(21-17-27)42-35(39)32(36)11-6-4-2/h14-15,18-19,22-23,25,27,29,32H,3-13,16-17,20-21,24H2,1-2H3/t27?,29?,32-/m0/s1
InChIKeyNJFHDLYWPSXYBO-GHIDTHINSA-N
MW586.76 g/mol
LogP9.35
Rot. Bonds18

About [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 2-fluoro-4-octoxybenzoate

[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 2-fluoro-4-octoxybenzoate (PubChem CID 56619707) has the molecular formula C35H48F2O5 and a molecular weight of 586.76 g/mol. Its IUPAC name is [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 2-fluoro-4-octoxybenzoate.

Molecular Properties

Compound Name[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 2-fluoro-4-octoxybenzoate
PubChem CID56619707
Molecular FormulaC35H48F2O5
Molecular Weight586.76 g/mol
Exact Mass586.35
IUPAC Name[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 2-fluoro-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)c(F)c1
InChIInChI=1S/C35H48F2O5/c1-3-5-7-8-9-10-24-40-30-22-23-31(33(37)25-30)34(38)41-28-18-14-26(15-19-28)12-13-27-16-20-29(21-17-27)42-35(39)32(36)11-6-4-2/h14-15,18-19,22-23,25,27,29,32H,3-13,16-17,20-21,24H2,1-2H3/t27?,29?,32-/m0/s1
InChIKeyNJFHDLYWPSXYBO-GHIDTHINSA-N
XLogP9.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.76
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-decoxy-2-fluorobenzoate
CID 56618678
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 4-propoxybenzoate
CID 56629118
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-propoxybenzoate
CID 56607554
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-methoxybenzoate
CID 56612332
[4-[2-[4-(4-dodecoxy-3-fluorophenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56613621
[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56615612
[4-[2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56611968
[4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623821
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-nonylcyclohexyl)ethyl]benzoate
CID 54433765
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate
CID 54132307
[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate
CID 56633428
[4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56635326

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 2-fluoro-4-octoxybenzoate?
The IUPAC name of [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 2-fluoro-4-octoxybenzoate (CID 56619707) is [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 2-fluoro-4-octoxybenzoate.
What is the SMILES notation for [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 2-fluoro-4-octoxybenzoate?
The canonical SMILES for [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 2-fluoro-4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(CCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)c(F)c1.
What is the InChIKey of [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 2-fluoro-4-octoxybenzoate?
The InChIKey is NJFHDLYWPSXYBO-GHIDTHINSA-N. The full InChI is InChI=1S/C35H48F2O5/c1-3-5-7-8-9-10-24-40-30-22-23-31(33(37)25-30)34(38)41-28-18-14-26(15-19-28)12-13-27-16-20-29(21-17-27)42-35(39)32(36)11-6-4-2/h14-15,18-19,22-23,25,27,29,32H,3-13,16-17,20-21,24H2,1-2H3/t27?,29?,32-/m0/s1.
What are the key properties of [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 2-fluoro-4-octoxybenzoate?
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 2-fluoro-4-octoxybenzoate has a molecular weight of 586.76 g/mol, XLogP of 9.35, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 2-fluoro-4-octoxybenzoate is sourced from PubChem (CID 56619707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).