[4-[3-chloro-4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate

C34H51ClF2O4 — CID 18960200

IUPAC[4-[3-chloro-4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate
SMILESCCCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCCCC)CC3)c(Cl)c2)CC1
InChIInChI=1S/C34H51ClF2O4/c1-3-5-7-9-11-31(36)33(38)40-27-18-13-24(14-19-27)26-17-22-29(30(35)23-26)25-15-20-28(21-16-25)41-34(39)32(37)12-10-8-6-4-2/h17,22-25,27-28,31-32H,3-16,18-21H2,1-2H3
InChIKeyXKUAIACDEOKLLP-UHFFFAOYSA-N
MW597.23 g/mol
LogP10.10
Rot. Bonds16

About [4-[3-chloro-4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate

[4-[3-chloro-4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate (PubChem CID 18960200) has the molecular formula C34H51ClF2O4 and a molecular weight of 597.23 g/mol. Its IUPAC name is [4-[3-chloro-4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate.

Molecular Properties

Compound Name[4-[3-chloro-4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate
PubChem CID18960200
Molecular FormulaC34H51ClF2O4
Molecular Weight597.23 g/mol
Exact Mass596.34
IUPAC Name[4-[3-chloro-4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate
SMILESCCCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCCCC)CC3)c(Cl)c2)CC1
InChIInChI=1S/C34H51ClF2O4/c1-3-5-7-9-11-31(36)33(38)40-27-18-13-24(14-19-27)26-17-22-29(30(35)23-26)25-15-20-28(21-16-25)41-34(39)32(37)12-10-8-6-4-2/h17,22-25,27-28,31-32H,3-16,18-21H2,1-2H3
InChIKeyXKUAIACDEOKLLP-UHFFFAOYSA-N
XLogP10.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.23
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate?
The IUPAC name of [4-[3-chloro-4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate (CID 18960200) is [4-[3-chloro-4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate.
What is the SMILES notation for [4-[3-chloro-4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate?
The canonical SMILES for [4-[3-chloro-4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate is CCCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCCCC)CC3)c(Cl)c2)CC1.
What is the InChIKey of [4-[3-chloro-4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate?
The InChIKey is XKUAIACDEOKLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51ClF2O4/c1-3-5-7-9-11-31(36)33(38)40-27-18-13-24(14-19-27)26-17-22-29(30(35)23-26)25-15-20-28(21-16-25)41-34(39)32(37)12-10-8-6-4-2/h17,22-25,27-28,31-32H,3-16,18-21H2,1-2H3.
What are the key properties of [4-[3-chloro-4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate?
[4-[3-chloro-4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate has a molecular weight of 597.23 g/mol, XLogP of 10.10, 16 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-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate is sourced from PubChem (CID 18960200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).