[4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorohexanoate

C30H43ClF2O4 — CID 18960149

IUPAC[4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorohexanoate
SMILESCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCC)CC3)c(Cl)c2)CC1
InChIInChI=1S/C30H43ClF2O4/c1-3-5-7-27(32)29(34)36-23-14-9-20(10-15-23)22-13-18-25(26(31)19-22)21-11-16-24(17-12-21)37-30(35)28(33)8-6-4-2/h13,18-21,23-24,27-28H,3-12,14-17H2,1-2H3
InChIKeyVYABOWWQCQEGIR-UHFFFAOYSA-N
MW541.12 g/mol
LogP8.54
Rot. Bonds12

About [4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorohexanoate

[4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorohexanoate (PubChem CID 18960149) has the molecular formula C30H43ClF2O4 and a molecular weight of 541.12 g/mol. Its IUPAC name is [4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorohexanoate.

Molecular Properties

Compound Name[4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorohexanoate
PubChem CID18960149
Molecular FormulaC30H43ClF2O4
Molecular Weight541.12 g/mol
Exact Mass540.28
IUPAC Name[4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorohexanoate
SMILESCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCC)CC3)c(Cl)c2)CC1
InChIInChI=1S/C30H43ClF2O4/c1-3-5-7-27(32)29(34)36-23-14-9-20(10-15-23)22-13-18-25(26(31)19-22)21-11-16-24(17-12-21)37-30(35)28(33)8-6-4-2/h13,18-21,23-24,27-28H,3-12,14-17H2,1-2H3
InChIKeyVYABOWWQCQEGIR-UHFFFAOYSA-N
XLogP8.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.12
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorohexanoate with MolForge

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Related Compounds

Benzenebutanoic acid, 3-chloro-4-(1,1-dimethylethyl)-, butyl ester
CID 208680
Benzenebutanoic acid, 3-chloro-4-cyclohexyl-, butyl ester
CID 208684
[4-[4-[4-(2-Fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate
CID 18960158
[4-[3-Fluoro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate
CID 18960164
[4-[4-[4-(2-Fluorohexanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorohexanoate
CID 18960166
[4-[3-Fluoro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate
CID 18960167
[4-[3-Chloro-4-[4-(2-fluorononanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorononanoate
CID 18960168
[4-[4-[4-(2-Fluoropentanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropentanoate
CID 18960174
[4-[3-Fluoro-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate
CID 18960193
[4-[3-Chloro-4-[4-(2-fluoroheptanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoroheptanoate
CID 18960198
[4-[3-Chloro-4-[4-(2-fluorooctanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorooctanoate
CID 18960200
[4-[4-[4-(2-Fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate
CID 18960205

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorohexanoate?
The IUPAC name of [4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorohexanoate (CID 18960149) is [4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorohexanoate.
What is the SMILES notation for [4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorohexanoate?
The canonical SMILES for [4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorohexanoate is CCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCC)CC3)c(Cl)c2)CC1.
What is the InChIKey of [4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorohexanoate?
The InChIKey is VYABOWWQCQEGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43ClF2O4/c1-3-5-7-27(32)29(34)36-23-14-9-20(10-15-23)22-13-18-25(26(31)19-22)21-11-16-24(17-12-21)37-30(35)28(33)8-6-4-2/h13,18-21,23-24,27-28H,3-12,14-17H2,1-2H3.
What are the key properties of [4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorohexanoate?
[4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorohexanoate has a molecular weight of 541.12 g/mol, XLogP of 8.54, 12 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-fluorohexanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorohexanoate is sourced from PubChem (CID 18960149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).