3-cyclohexyl-2,2-difluoro-3-[2-(1-methylcyclohexyl)oxycarbonylbenzoyl]oxypropanoate

C24H29F2O6- — CID 156684943

IUPAC3-cyclohexyl-2,2-difluoro-3-[2-(1-methylcyclohexyl)oxycarbonylbenzoyl]oxypropanoate
SMILESCC1(OC(=O)c2ccccc2C(=O)OC(C2CCCCC2)C(F)(F)C(=O)[O-])CCCCC1
InChIInChI=1S/C24H30F2O6/c1-23(14-8-3-9-15-23)32-21(28)18-13-7-6-12-17(18)20(27)31-19(24(25,26)22(29)30)16-10-4-2-5-11-16/h6-7,12-13,16,19H,2-5,8-11,14-15H2,1H3,(H,29,30)/p-1
InChIKeyYKJNEIKEZLMOPT-UHFFFAOYSA-M
MW451.49 g/mol
LogP4.06
Rot. Bonds7

About 3-cyclohexyl-2,2-difluoro-3-[2-(1-methylcyclohexyl)oxycarbonylbenzoyl]oxypropanoate

3-cyclohexyl-2,2-difluoro-3-[2-(1-methylcyclohexyl)oxycarbonylbenzoyl]oxypropanoate (PubChem CID 156684943) has the molecular formula C24H29F2O6- and a molecular weight of 451.49 g/mol. Its IUPAC name is 3-cyclohexyl-2,2-difluoro-3-[2-(1-methylcyclohexyl)oxycarbonylbenzoyl]oxypropanoate.

Molecular Properties

Compound Name3-cyclohexyl-2,2-difluoro-3-[2-(1-methylcyclohexyl)oxycarbonylbenzoyl]oxypropanoate
PubChem CID156684943
Molecular FormulaC24H29F2O6-
Molecular Weight451.49 g/mol
Exact Mass451.19
IUPAC Name3-cyclohexyl-2,2-difluoro-3-[2-(1-methylcyclohexyl)oxycarbonylbenzoyl]oxypropanoate
SMILESCC1(OC(=O)c2ccccc2C(=O)OC(C2CCCCC2)C(F)(F)C(=O)[O-])CCCCC1
InChIInChI=1S/C24H30F2O6/c1-23(14-8-3-9-15-23)32-21(28)18-13-7-6-12-17(18)20(27)31-19(24(25,26)22(29)30)16-10-4-2-5-11-16/h6-7,12-13,16,19H,2-5,8-11,14-15H2,1H3,(H,29,30)/p-1
InChIKeyYKJNEIKEZLMOPT-UHFFFAOYSA-M
XLogP4.06
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2,2-difluoro-3-[2-(1-methylcyclohexyl)oxycarbonylbenzoyl]oxypropanoate?
The IUPAC name of 3-cyclohexyl-2,2-difluoro-3-[2-(1-methylcyclohexyl)oxycarbonylbenzoyl]oxypropanoate (CID 156684943) is 3-cyclohexyl-2,2-difluoro-3-[2-(1-methylcyclohexyl)oxycarbonylbenzoyl]oxypropanoate.
What is the SMILES notation for 3-cyclohexyl-2,2-difluoro-3-[2-(1-methylcyclohexyl)oxycarbonylbenzoyl]oxypropanoate?
The canonical SMILES for 3-cyclohexyl-2,2-difluoro-3-[2-(1-methylcyclohexyl)oxycarbonylbenzoyl]oxypropanoate is CC1(OC(=O)c2ccccc2C(=O)OC(C2CCCCC2)C(F)(F)C(=O)[O-])CCCCC1.
What is the InChIKey of 3-cyclohexyl-2,2-difluoro-3-[2-(1-methylcyclohexyl)oxycarbonylbenzoyl]oxypropanoate?
The InChIKey is YKJNEIKEZLMOPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30F2O6/c1-23(14-8-3-9-15-23)32-21(28)18-13-7-6-12-17(18)20(27)31-19(24(25,26)22(29)30)16-10-4-2-5-11-16/h6-7,12-13,16,19H,2-5,8-11,14-15H2,1H3,(H,29,30)/p-1.
What are the key properties of 3-cyclohexyl-2,2-difluoro-3-[2-(1-methylcyclohexyl)oxycarbonylbenzoyl]oxypropanoate?
3-cyclohexyl-2,2-difluoro-3-[2-(1-methylcyclohexyl)oxycarbonylbenzoyl]oxypropanoate has a molecular weight of 451.49 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2,2-difluoro-3-[2-(1-methylcyclohexyl)oxycarbonylbenzoyl]oxypropanoate is sourced from PubChem (CID 156684943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).