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

C26H36F2O4 — CID 18960267

IUPAC[4-[4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate
SMILESCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CC)CC3)cc2)CC1
InChIInChI=1S/C26H36F2O4/c1-3-23(27)25(29)31-21-13-9-19(10-14-21)17-5-7-18(8-6-17)20-11-15-22(16-12-20)32-26(30)24(28)4-2/h5-8,19-24H,3-4,9-16H2,1-2H3
InChIKeyQDTHTIZVVVPGJG-UHFFFAOYSA-N
MW450.57 g/mol
LogP6.32
Rot. Bonds8

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

[4-[4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate (PubChem CID 18960267) has the molecular formula C26H36F2O4 and a molecular weight of 450.57 g/mol. Its IUPAC name is [4-[4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate.

Molecular Properties

Compound Name[4-[4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate
PubChem CID18960267
Molecular FormulaC26H36F2O4
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Name[4-[4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate
SMILESCCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CC)CC3)cc2)CC1
InChIInChI=1S/C26H36F2O4/c1-3-23(27)25(29)31-21-13-9-19(10-14-21)17-5-7-18(8-6-17)20-11-15-22(16-12-20)32-26(30)24(28)4-2/h5-8,19-24H,3-4,9-16H2,1-2H3
InChIKeyQDTHTIZVVVPGJG-UHFFFAOYSA-N
XLogP6.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate?
The IUPAC name of [4-[4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate (CID 18960267) is [4-[4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate.
What is the SMILES notation for [4-[4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate?
The canonical SMILES for [4-[4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate is CCC(F)C(=O)OC1CCC(c2ccc(C3CCC(OC(=O)C(F)CC)CC3)cc2)CC1.
What is the InChIKey of [4-[4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate?
The InChIKey is QDTHTIZVVVPGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2O4/c1-3-23(27)25(29)31-21-13-9-19(10-14-21)17-5-7-18(8-6-17)20-11-15-22(16-12-20)32-26(30)24(28)4-2/h5-8,19-24H,3-4,9-16H2,1-2H3.
What are the key properties of [4-[4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate?
[4-[4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate has a molecular weight of 450.57 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(2-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorobutanoate is sourced from PubChem (CID 18960267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).