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

C23H27F2O7- — CID 156684679

IUPAC3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxycarbonyloxybenzoyl]oxypropanoate
SMILESCC1(OC(=O)Oc2ccc(C(=O)OC(C3CCCCC3)C(F)(F)C(=O)[O-])cc2)CCCC1
InChIInChI=1S/C23H28F2O7/c1-22(13-5-6-14-22)32-21(29)30-17-11-9-16(10-12-17)19(26)31-18(23(24,25)20(27)28)15-7-3-2-4-8-15/h9-12,15,18H,2-8,13-14H2,1H3,(H,27,28)/p-1
InChIKeyLPOCUIOGHIZTQL-UHFFFAOYSA-M
MW453.46 g/mol
LogP4.03
Rot. Bonds7

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

3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxycarbonyloxybenzoyl]oxypropanoate (PubChem CID 156684679) has the molecular formula C23H27F2O7- and a molecular weight of 453.46 g/mol. Its IUPAC name is 3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxycarbonyloxybenzoyl]oxypropanoate.

Molecular Properties

Compound Name3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxycarbonyloxybenzoyl]oxypropanoate
PubChem CID156684679
Molecular FormulaC23H27F2O7-
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxycarbonyloxybenzoyl]oxypropanoate
SMILESCC1(OC(=O)Oc2ccc(C(=O)OC(C3CCCCC3)C(F)(F)C(=O)[O-])cc2)CCCC1
InChIInChI=1S/C23H28F2O7/c1-22(13-5-6-14-22)32-21(29)30-17-11-9-16(10-12-17)19(26)31-18(23(24,25)20(27)28)15-7-3-2-4-8-15/h9-12,15,18H,2-8,13-14H2,1H3,(H,27,28)/p-1
InChIKeyLPOCUIOGHIZTQL-UHFFFAOYSA-M
XLogP4.03
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxycarbonyloxybenzoyl]oxypropanoate?
The IUPAC name of 3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxycarbonyloxybenzoyl]oxypropanoate (CID 156684679) is 3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxycarbonyloxybenzoyl]oxypropanoate.
What is the SMILES notation for 3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxycarbonyloxybenzoyl]oxypropanoate?
The canonical SMILES for 3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxycarbonyloxybenzoyl]oxypropanoate is CC1(OC(=O)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)oxycarbonyloxybenzoyl]oxypropanoate?
The InChIKey is LPOCUIOGHIZTQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H28F2O7/c1-22(13-5-6-14-22)32-21(29)30-17-11-9-16(10-12-17)19(26)31-18(23(24,25)20(27)28)15-7-3-2-4-8-15/h9-12,15,18H,2-8,13-14H2,1H3,(H,27,28)/p-1.
What are the key properties of 3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxycarbonyloxybenzoyl]oxypropanoate?
3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxycarbonyloxybenzoyl]oxypropanoate has a molecular weight of 453.46 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2,2-difluoro-3-[4-(1-methylcyclopentyl)oxycarbonyloxybenzoyl]oxypropanoate is sourced from PubChem (CID 156684679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).