[4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate

C34H48ClFO3 — CID 56623821

IUPAC[4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCCCCCCOc1ccc(-c2ccc(CCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1Cl
InChIInChI=1S/C34H48ClFO3/c1-3-5-7-8-9-10-24-38-33-23-20-29(25-31(33)35)28-18-14-26(15-19-28)12-13-27-16-21-30(22-17-27)39-34(37)32(36)11-6-4-2/h14-15,18-20,23,25,27,30,32H,3-13,16-17,21-22,24H2,1-2H3/t27?,30?,32-/m0/s1
InChIKeyROGODCPFOATSNJ-CXRVRZAMSA-N
MW559.21 g/mol
LogP10.31
Rot. Bonds17

About [4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate

[4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate (PubChem CID 56623821) has the molecular formula C34H48ClFO3 and a molecular weight of 559.21 g/mol. Its IUPAC name is [4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate.

Molecular Properties

Compound Name[4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
PubChem CID56623821
Molecular FormulaC34H48ClFO3
Molecular Weight559.21 g/mol
Exact Mass558.33
IUPAC Name[4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
SMILESCCCCCCCCOc1ccc(-c2ccc(CCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1Cl
InChIInChI=1S/C34H48ClFO3/c1-3-5-7-8-9-10-24-38-33-23-20-29(25-31(33)35)28-18-14-26(15-19-28)12-13-27-16-21-30(22-17-27)39-34(37)32(36)11-6-4-2/h14-15,18-20,23,25,27,30,32H,3-13,16-17,21-22,24H2,1-2H3/t27?,30?,32-/m0/s1
InChIKeyROGODCPFOATSNJ-CXRVRZAMSA-N
XLogP10.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.21
LogP ≤ 510.31
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-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate with MolForge

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Related Compounds

[4-[2-[4-(3-chloro-4-methoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609631
[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-[3-bromo-4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56611291
2-chloro-4-[4-(2-cyclohexylethyl)phenyl]-1-hexoxybenzene
CID 173349932
[4-[2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56611968
[4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56624090
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 3-fluoro-4-propoxybenzoate
CID 56607554
[4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56635326
[4-[2-[4-[(2S)-2-fluorohexanoyl]oxycyclohexyl]ethyl]phenyl] 2-fluoro-4-octoxybenzoate
CID 56619707
[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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate?
The IUPAC name of [4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate (CID 56623821) is [4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate.
What is the SMILES notation for [4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate?
The canonical SMILES for [4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate is CCCCCCCCOc1ccc(-c2ccc(CCC3CCC(OC(=O)[C@@H](F)CCCC)CC3)cc2)cc1Cl.
What is the InChIKey of [4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate?
The InChIKey is ROGODCPFOATSNJ-CXRVRZAMSA-N. The full InChI is InChI=1S/C34H48ClFO3/c1-3-5-7-8-9-10-24-38-33-23-20-29(25-31(33)35)28-18-14-26(15-19-28)12-13-27-16-21-30(22-17-27)39-34(37)32(36)11-6-4-2/h14-15,18-20,23,25,27,30,32H,3-13,16-17,21-22,24H2,1-2H3/t27?,30?,32-/m0/s1.
What are the key properties of [4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate?
[4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate has a molecular weight of 559.21 g/mol, XLogP of 10.31, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(3-chloro-4-octoxyphenyl)phenyl]ethyl]cyclohexyl] (2S)-2-fluorohexanoate is sourced from PubChem (CID 56623821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).