[4-[3-chloro-4-[4-(2-fluoropropanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropropanoate

C24H31ClF2O4 — CID 18960276

IUPAC[4-[3-chloro-4-[4-(2-fluoropropanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropropanoate
SMILESCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(C)F)CC3)c(Cl)c2)CC1
InChIInChI=1S/C24H31ClF2O4/c1-14(26)23(28)30-19-8-3-16(4-9-19)18-7-12-21(22(25)13-18)17-5-10-20(11-6-17)31-24(29)15(2)27/h7,12-17,19-20H,3-6,8-11H2,1-2H3
InChIKeyGGNKOVBKYCENJY-UHFFFAOYSA-N
MW456.96 g/mol
LogP6.19
Rot. Bonds6

About [4-[3-chloro-4-[4-(2-fluoropropanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropropanoate

[4-[3-chloro-4-[4-(2-fluoropropanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropropanoate (PubChem CID 18960276) has the molecular formula C24H31ClF2O4 and a molecular weight of 456.96 g/mol. Its IUPAC name is [4-[3-chloro-4-[4-(2-fluoropropanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropropanoate.

Molecular Properties

Compound Name[4-[3-chloro-4-[4-(2-fluoropropanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropropanoate
PubChem CID18960276
Molecular FormulaC24H31ClF2O4
Molecular Weight456.96 g/mol
Exact Mass456.19
IUPAC Name[4-[3-chloro-4-[4-(2-fluoropropanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropropanoate
SMILESCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(C)F)CC3)c(Cl)c2)CC1
InChIInChI=1S/C24H31ClF2O4/c1-14(26)23(28)30-19-8-3-16(4-9-19)18-7-12-21(22(25)13-18)17-5-10-20(11-6-17)31-24(29)15(2)27/h7,12-17,19-20H,3-6,8-11H2,1-2H3
InChIKeyGGNKOVBKYCENJY-UHFFFAOYSA-N
XLogP6.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.96
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[3-chloro-4-[4-(2-fluoropropanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropropanoate 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-[3-Chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorohexanoate
CID 18960149
[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
[4-[3-Chloro-4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate
CID 18960232
[4-[4-[4-(2-Fluoropropanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropropanoate
CID 18960255
[4-[3-Fluoro-4-[4-(2-fluoropropanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropropanoate
CID 18960265

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-[4-(2-fluoropropanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropropanoate?
The IUPAC name of [4-[3-chloro-4-[4-(2-fluoropropanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropropanoate (CID 18960276) is [4-[3-chloro-4-[4-(2-fluoropropanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropropanoate.
What is the SMILES notation for [4-[3-chloro-4-[4-(2-fluoropropanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropropanoate?
The canonical SMILES for [4-[3-chloro-4-[4-(2-fluoropropanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropropanoate is CC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(C)F)CC3)c(Cl)c2)CC1.
What is the InChIKey of [4-[3-chloro-4-[4-(2-fluoropropanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropropanoate?
The InChIKey is GGNKOVBKYCENJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClF2O4/c1-14(26)23(28)30-19-8-3-16(4-9-19)18-7-12-21(22(25)13-18)17-5-10-20(11-6-17)31-24(29)15(2)27/h7,12-17,19-20H,3-6,8-11H2,1-2H3.
What are the key properties of [4-[3-chloro-4-[4-(2-fluoropropanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropropanoate?
[4-[3-chloro-4-[4-(2-fluoropropanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropropanoate has a molecular weight of 456.96 g/mol, XLogP of 6.19, 6 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-fluoropropanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluoropropanoate is sourced from PubChem (CID 18960276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).