[4-[3-chloro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate

C26H35ClF2O4 — CID 18960232

IUPAC[4-[3-chloro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate
SMILESCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CC)CC3)c(Cl)c2)CC1
InChIInChI=1S/C26H35ClF2O4/c1-3-23(28)25(30)32-19-10-5-16(6-11-19)18-9-14-21(22(27)15-18)17-7-12-20(13-8-17)33-26(31)24(29)4-2/h9,14-17,19-20,23-24H,3-8,10-13H2,1-2H3
InChIKeyQXZPKPDNBOFLFH-UHFFFAOYSA-N
MW485.01 g/mol
LogP6.97
Rot. Bonds8

About [4-[3-chloro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate

[4-[3-chloro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate (PubChem CID 18960232) has the molecular formula C26H35ClF2O4 and a molecular weight of 485.01 g/mol. Its IUPAC name is [4-[3-chloro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate.

Molecular Properties

Compound Name[4-[3-chloro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate
PubChem CID18960232
Molecular FormulaC26H35ClF2O4
Molecular Weight485.01 g/mol
Exact Mass484.22
IUPAC Name[4-[3-chloro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate
SMILESCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CC)CC3)c(Cl)c2)CC1
InChIInChI=1S/C26H35ClF2O4/c1-3-23(28)25(30)32-19-10-5-16(6-11-19)18-9-14-21(22(27)15-18)17-7-12-20(13-8-17)33-26(31)24(29)4-2/h9,14-17,19-20,23-24H,3-8,10-13H2,1-2H3
InChIKeyQXZPKPDNBOFLFH-UHFFFAOYSA-N
XLogP6.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.01
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[3-chloro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate with MolForge

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Related Compounds

Benzenebutanoic acid, 3-chloro-4-cyclohexyl-, butyl ester
CID 208684
1-Chloro-3-fluoro-5-(4-propoxycyclohexyl)-2-(trifluoromethyl)benzene
CID 15538324
[4-[2-[4-[2-[4-[(2S)-2-fluorobutanoyl]oxycyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluorobutanoate
CID 18655717
[4-[3-Chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorohexanoate
CID 18960149
[4-[2-[4-[2-[4-(2-Fluorobutanoyloxy)cyclohexyl]ethyl]phenyl]ethyl]cyclohexyl] 2-fluorobutanoate
CID 18960157
[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-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-[3-Chloro-4-[4-(2-fluoropentanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropentanoate
CID 18960221

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate?
The IUPAC name of [4-[3-chloro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate (CID 18960232) is [4-[3-chloro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate.
What is the SMILES notation for [4-[3-chloro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate?
The canonical SMILES for [4-[3-chloro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate is CCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CC)CC3)c(Cl)c2)CC1.
What is the InChIKey of [4-[3-chloro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate?
The InChIKey is QXZPKPDNBOFLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClF2O4/c1-3-23(28)25(30)32-19-10-5-16(6-11-19)18-9-14-21(22(27)15-18)17-7-12-20(13-8-17)33-26(31)24(29)4-2/h9,14-17,19-20,23-24H,3-8,10-13H2,1-2H3.
What are the key properties of [4-[3-chloro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate?
[4-[3-chloro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate has a molecular weight of 485.01 g/mol, XLogP of 6.97, 8 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-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate is sourced from PubChem (CID 18960232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).