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

C31H45ClF2O5 — CID 54287945

IUPAC[4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]-2-methoxyphenyl]cyclohexyl] 2-fluorohexanoate
SMILESCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCC)CC3)c(OC)c2Cl)CC1
InChIInChI=1S/C31H45ClF2O5/c1-4-6-8-26(33)30(35)38-22-14-10-20(11-15-22)24-18-19-25(29(37-3)28(24)32)21-12-16-23(17-13-21)39-31(36)27(34)9-7-5-2/h18-23,26-27H,4-17H2,1-3H3
InChIKeyRVMIWPSVZDPXEE-UHFFFAOYSA-N
MW571.15 g/mol
LogP8.54
Rot. Bonds13

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

[4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]-2-methoxyphenyl]cyclohexyl] 2-fluorohexanoate (PubChem CID 54287945) has the molecular formula C31H45ClF2O5 and a molecular weight of 571.15 g/mol. Its IUPAC name is [4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]-2-methoxyphenyl]cyclohexyl] 2-fluorohexanoate.

Molecular Properties

Compound Name[4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]-2-methoxyphenyl]cyclohexyl] 2-fluorohexanoate
PubChem CID54287945
Molecular FormulaC31H45ClF2O5
Molecular Weight571.15 g/mol
Exact Mass570.29
IUPAC Name[4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]-2-methoxyphenyl]cyclohexyl] 2-fluorohexanoate
SMILESCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCC)CC3)c(OC)c2Cl)CC1
InChIInChI=1S/C31H45ClF2O5/c1-4-6-8-26(33)30(35)38-22-14-10-20(11-15-22)24-18-19-25(29(37-3)28(24)32)21-12-16-23(17-13-21)39-31(36)27(34)9-7-5-2/h18-23,26-27H,4-17H2,1-3H3
InChIKeyRVMIWPSVZDPXEE-UHFFFAOYSA-N
XLogP8.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.15
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]-2-methoxyphenyl]cyclohexyl] 2-fluorohexanoate?
The IUPAC name of [4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]-2-methoxyphenyl]cyclohexyl] 2-fluorohexanoate (CID 54287945) is [4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]-2-methoxyphenyl]cyclohexyl] 2-fluorohexanoate.
What is the SMILES notation for [4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]-2-methoxyphenyl]cyclohexyl] 2-fluorohexanoate?
The canonical SMILES for [4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]-2-methoxyphenyl]cyclohexyl] 2-fluorohexanoate is CCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCC)CC3)c(OC)c2Cl)CC1.
What is the InChIKey of [4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]-2-methoxyphenyl]cyclohexyl] 2-fluorohexanoate?
The InChIKey is RVMIWPSVZDPXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45ClF2O5/c1-4-6-8-26(33)30(35)38-22-14-10-20(11-15-22)24-18-19-25(29(37-3)28(24)32)21-12-16-23(17-13-21)39-31(36)27(34)9-7-5-2/h18-23,26-27H,4-17H2,1-3H3.
What are the key properties of [4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]-2-methoxyphenyl]cyclohexyl] 2-fluorohexanoate?
[4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]-2-methoxyphenyl]cyclohexyl] 2-fluorohexanoate has a molecular weight of 571.15 g/mol, XLogP of 8.54, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-4-[4-(2-fluorohexanoyloxy)cyclohexyl]-2-methoxyphenyl]cyclohexyl] 2-fluorohexanoate is sourced from PubChem (CID 54287945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).