[4-[3-fluoro-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate

C38H59F3O4 — CID 18960193

IUPAC[4-[3-fluoro-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate
SMILESCCCCCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCCCCCC)CC3)c(F)c2)CC1
InChIInChI=1S/C38H59F3O4/c1-3-5-7-9-11-13-15-34(39)37(42)44-31-22-17-28(18-23-31)30-21-26-33(36(41)27-30)29-19-24-32(25-20-29)45-38(43)35(40)16-14-12-10-8-6-4-2/h21,26-29,31-32,34-35H,3-20,22-25H2,1-2H3
InChIKeyLFZVGAIZFCUJFB-UHFFFAOYSA-N
MW636.88 g/mol
LogP11.14
Rot. Bonds20

About [4-[3-fluoro-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate

[4-[3-fluoro-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate (PubChem CID 18960193) has the molecular formula C38H59F3O4 and a molecular weight of 636.88 g/mol. Its IUPAC name is [4-[3-fluoro-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate.

Molecular Properties

Compound Name[4-[3-fluoro-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate
PubChem CID18960193
Molecular FormulaC38H59F3O4
Molecular Weight636.88 g/mol
Exact Mass636.44
IUPAC Name[4-[3-fluoro-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate
SMILESCCCCCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCCCCCC)CC3)c(F)c2)CC1
InChIInChI=1S/C38H59F3O4/c1-3-5-7-9-11-13-15-34(39)37(42)44-31-22-17-28(18-23-31)30-21-26-33(36(41)27-30)29-19-24-32(25-20-29)45-38(43)35(40)16-14-12-10-8-6-4-2/h21,26-29,31-32,34-35H,3-20,22-25H2,1-2H3
InChIKeyLFZVGAIZFCUJFB-UHFFFAOYSA-N
XLogP11.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.88
LogP ≤ 511.14
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-fluoro-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate?
The IUPAC name of [4-[3-fluoro-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate (CID 18960193) is [4-[3-fluoro-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate.
What is the SMILES notation for [4-[3-fluoro-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate?
The canonical SMILES for [4-[3-fluoro-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate is CCCCCCCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CCCCCCCC)CC3)c(F)c2)CC1.
What is the InChIKey of [4-[3-fluoro-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate?
The InChIKey is LFZVGAIZFCUJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59F3O4/c1-3-5-7-9-11-13-15-34(39)37(42)44-31-22-17-28(18-23-31)30-21-26-33(36(41)27-30)29-19-24-32(25-20-29)45-38(43)35(40)16-14-12-10-8-6-4-2/h21,26-29,31-32,34-35H,3-20,22-25H2,1-2H3.
What are the key properties of [4-[3-fluoro-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate?
[4-[3-fluoro-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate has a molecular weight of 636.88 g/mol, XLogP of 11.14, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate is sourced from PubChem (CID 18960193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).