[4-[3-chloro-4-[4-[(2S)-2-fluorodecanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorodecanoate

C38H59ClF2O4 — CID 56618228

IUPAC[4-[3-chloro-4-[4-[(2S)-2-fluorodecanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorodecanoate
SMILESCCCCCCCC[C@H](F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)[C@@H](F)CCCCCCCC)CC3)c(Cl)c2)CC1
InChIInChI=1S/C38H59ClF2O4/c1-3-5-7-9-11-13-15-35(40)37(42)44-31-22-17-28(18-23-31)30-21-26-33(34(39)27-30)29-19-24-32(25-20-29)45-38(43)36(41)16-14-12-10-8-6-4-2/h21,26-29,31-32,35-36H,3-20,22-25H2,1-2H3/t28?,29?,31?,32?,35-,36-/m0/s1
InChIKeyMLOCGTJEVNAICY-XBBQGYJXSA-N
MW653.33 g/mol
LogP11.66
Rot. Bonds20

About [4-[3-chloro-4-[4-[(2S)-2-fluorodecanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorodecanoate

[4-[3-chloro-4-[4-[(2S)-2-fluorodecanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorodecanoate (PubChem CID 56618228) has the molecular formula C38H59ClF2O4 and a molecular weight of 653.33 g/mol. Its IUPAC name is [4-[3-chloro-4-[4-[(2S)-2-fluorodecanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorodecanoate.

Molecular Properties

Compound Name[4-[3-chloro-4-[4-[(2S)-2-fluorodecanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorodecanoate
PubChem CID56618228
Molecular FormulaC38H59ClF2O4
Molecular Weight653.33 g/mol
Exact Mass652.41
IUPAC Name[4-[3-chloro-4-[4-[(2S)-2-fluorodecanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorodecanoate
SMILESCCCCCCCC[C@H](F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)[C@@H](F)CCCCCCCC)CC3)c(Cl)c2)CC1
InChIInChI=1S/C38H59ClF2O4/c1-3-5-7-9-11-13-15-35(40)37(42)44-31-22-17-28(18-23-31)30-21-26-33(34(39)27-30)29-19-24-32(25-20-29)45-38(43)36(41)16-14-12-10-8-6-4-2/h21,26-29,31-32,35-36H,3-20,22-25H2,1-2H3/t28?,29?,31?,32?,35-,36-/m0/s1
InChIKeyMLOCGTJEVNAICY-XBBQGYJXSA-N
XLogP11.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.33
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[3-chloro-4-[4-[(2S)-2-fluorodecanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorodecanoate with MolForge

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Related Compounds

[4-[3-chloro-4-[4-(2-fluoropentanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropentanoate
CID 18960221
[4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate
CID 56622801
[4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate
CID 18960278
[4-[4-[4-[(2R)-2-fluorohexanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluorohexanoate
CID 56638055
[4-(4-dodecoxyphenyl)cyclohexyl] (2S)-2-fluorohexanoate
CID 56633428
[4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]-2-methoxyphenyl]cyclohexyl] 2-fluorohexanoate
CID 54287945
[4-[4-(4-ethoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609874
[4-[4-[(2R)-2-fluorooctanoyl]oxycyclohexyl]cyclohexyl] (2R)-2-fluorooctanoate
CID 56616838
[4-[3-cyano-4-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorobutanoate
CID 56633712
[4-[4-(3-bromo-4-pentoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56624090
[4-[4-(4-propoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56623567
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56626319

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-[4-[(2S)-2-fluorodecanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorodecanoate?
The IUPAC name of [4-[3-chloro-4-[4-[(2S)-2-fluorodecanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorodecanoate (CID 56618228) is [4-[3-chloro-4-[4-[(2S)-2-fluorodecanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorodecanoate.
What is the SMILES notation for [4-[3-chloro-4-[4-[(2S)-2-fluorodecanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorodecanoate?
The canonical SMILES for [4-[3-chloro-4-[4-[(2S)-2-fluorodecanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorodecanoate is CCCCCCCC[C@H](F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)[C@@H](F)CCCCCCCC)CC3)c(Cl)c2)CC1.
What is the InChIKey of [4-[3-chloro-4-[4-[(2S)-2-fluorodecanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorodecanoate?
The InChIKey is MLOCGTJEVNAICY-XBBQGYJXSA-N. The full InChI is InChI=1S/C38H59ClF2O4/c1-3-5-7-9-11-13-15-35(40)37(42)44-31-22-17-28(18-23-31)30-21-26-33(34(39)27-30)29-19-24-32(25-20-29)45-38(43)36(41)16-14-12-10-8-6-4-2/h21,26-29,31-32,35-36H,3-20,22-25H2,1-2H3/t28?,29?,31?,32?,35-,36-/m0/s1.
What are the key properties of [4-[3-chloro-4-[4-[(2S)-2-fluorodecanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorodecanoate?
[4-[3-chloro-4-[4-[(2S)-2-fluorodecanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorodecanoate has a molecular weight of 653.33 g/mol, XLogP of 11.66, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-4-[4-[(2S)-2-fluorodecanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorodecanoate is sourced from PubChem (CID 56618228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).