3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate

C24H29F2O5- — CID 156684646

IUPAC3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate
SMILESCC1(Oc2ccc(C(=O)OC(C3CCCCC3)C(F)(F)C(=O)[O-])cc2)CC2CCC1C2
InChIInChI=1S/C24H30F2O5/c1-23(14-15-7-10-18(23)13-15)31-19-11-8-17(9-12-19)21(27)30-20(24(25,26)22(28)29)16-5-3-2-4-6-16/h8-9,11-12,15-16,18,20H,2-7,10,13-14H2,1H3,(H,28,29)/p-1
InChIKeyXNJBYFXFOHCJLQ-UHFFFAOYSA-M
MW435.49 g/mol
LogP4.14
Rot. Bonds7

About 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate

3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate (PubChem CID 156684646) has the molecular formula C24H29F2O5- and a molecular weight of 435.49 g/mol. Its IUPAC name is 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate.

Molecular Properties

Compound Name3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate
PubChem CID156684646
Molecular FormulaC24H29F2O5-
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate
SMILESCC1(Oc2ccc(C(=O)OC(C3CCCCC3)C(F)(F)C(=O)[O-])cc2)CC2CCC1C2
InChIInChI=1S/C24H30F2O5/c1-23(14-15-7-10-18(23)13-15)31-19-11-8-17(9-12-19)21(27)30-20(24(25,26)22(28)29)16-5-3-2-4-6-16/h8-9,11-12,15-16,18,20H,2-7,10,13-14H2,1H3,(H,28,29)/p-1
InChIKeyXNJBYFXFOHCJLQ-UHFFFAOYSA-M
XLogP4.14
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate?
The IUPAC name of 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate (CID 156684646) is 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate.
What is the SMILES notation for 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate?
The canonical SMILES for 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate is CC1(Oc2ccc(C(=O)OC(C3CCCCC3)C(F)(F)C(=O)[O-])cc2)CC2CCC1C2.
What is the InChIKey of 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate?
The InChIKey is XNJBYFXFOHCJLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30F2O5/c1-23(14-15-7-10-18(23)13-15)31-19-11-8-17(9-12-19)21(27)30-20(24(25,26)22(28)29)16-5-3-2-4-6-16/h8-9,11-12,15-16,18,20H,2-7,10,13-14H2,1H3,(H,28,29)/p-1.
What are the key properties of 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate?
3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate has a molecular weight of 435.49 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]benzoyl]oxypropanoate is sourced from PubChem (CID 156684646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).