3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxypropanoate

C22H27F2O5- — CID 156684892

IUPAC3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxypropanoate
SMILESCC1(Oc2ccc(C(=O)OC(C3CCCCC3)C(F)(F)C(=O)[O-])cc2)CCCC1
InChIInChI=1S/C22H28F2O5/c1-21(13-5-6-14-21)29-17-11-9-16(10-12-17)19(25)28-18(22(23,24)20(26)27)15-7-3-2-4-8-15/h9-12,15,18H,2-8,13-14H2,1H3,(H,26,27)/p-1
InChIKeyILRMAGWGLJWMSU-UHFFFAOYSA-M
MW409.45 g/mol
LogP3.89
Rot. Bonds7

About 3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxypropanoate

3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxypropanoate (PubChem CID 156684892) has the molecular formula C22H27F2O5- and a molecular weight of 409.45 g/mol. Its IUPAC name is 3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxypropanoate.

Molecular Properties

Compound Name3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxypropanoate
PubChem CID156684892
Molecular FormulaC22H27F2O5-
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxypropanoate
SMILESCC1(Oc2ccc(C(=O)OC(C3CCCCC3)C(F)(F)C(=O)[O-])cc2)CCCC1
InChIInChI=1S/C22H28F2O5/c1-21(13-5-6-14-21)29-17-11-9-16(10-12-17)19(25)28-18(22(23,24)20(26)27)15-7-3-2-4-8-15/h9-12,15,18H,2-8,13-14H2,1H3,(H,26,27)/p-1
InChIKeyILRMAGWGLJWMSU-UHFFFAOYSA-M
XLogP3.89
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.89
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-(1-methylcyclopentyl)oxybenzoyl]oxypropanoate?
The IUPAC name of 3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxypropanoate (CID 156684892) is 3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxypropanoate.
What is the SMILES notation for 3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxypropanoate?
The canonical SMILES for 3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxypropanoate is CC1(Oc2ccc(C(=O)OC(C3CCCCC3)C(F)(F)C(=O)[O-])cc2)CCCC1.
What is the InChIKey of 3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxypropanoate?
The InChIKey is ILRMAGWGLJWMSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28F2O5/c1-21(13-5-6-14-21)29-17-11-9-16(10-12-17)19(25)28-18(22(23,24)20(26)27)15-7-3-2-4-8-15/h9-12,15,18H,2-8,13-14H2,1H3,(H,26,27)/p-1.
What are the key properties of 3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxypropanoate?
3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxypropanoate has a molecular weight of 409.45 g/mol, XLogP of 3.89, 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-(1-methylcyclopentyl)oxybenzoyl]oxypropanoate is sourced from PubChem (CID 156684892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).