2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate

C22H23F2O7- — CID 156684820

IUPAC2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate
SMILESCC1(OC(=O)Oc2ccc(C(=O)OCC(F)(F)C(=O)[O-])cc2)CC2CC1C1CCCC21
InChIInChI=1S/C22H24F2O7/c1-21(10-13-9-17(21)16-4-2-3-15(13)16)31-20(28)30-14-7-5-12(6-8-14)18(25)29-11-22(23,24)19(26)27/h5-8,13,15-17H,2-4,9-11H2,1H3,(H,26,27)/p-1
InChIKeyBEMMUBHHLLFKBD-UHFFFAOYSA-M
MW437.42 g/mol
LogP2.96
Rot. Bonds6

About 2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate

2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate (PubChem CID 156684820) has the molecular formula C22H23F2O7- and a molecular weight of 437.42 g/mol. Its IUPAC name is 2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate.

Molecular Properties

Compound Name2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate
PubChem CID156684820
Molecular FormulaC22H23F2O7-
Molecular Weight437.42 g/mol
Exact Mass437.14
IUPAC Name2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate
SMILESCC1(OC(=O)Oc2ccc(C(=O)OCC(F)(F)C(=O)[O-])cc2)CC2CC1C1CCCC21
InChIInChI=1S/C22H24F2O7/c1-21(10-13-9-17(21)16-4-2-3-15(13)16)31-20(28)30-14-7-5-12(6-8-14)18(25)29-11-22(23,24)19(26)27/h5-8,13,15-17H,2-4,9-11H2,1H3,(H,26,27)/p-1
InChIKeyBEMMUBHHLLFKBD-UHFFFAOYSA-M
XLogP2.96
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 52.96
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 2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate?
The IUPAC name of 2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate (CID 156684820) is 2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate.
What is the SMILES notation for 2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate?
The canonical SMILES for 2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate is CC1(OC(=O)Oc2ccc(C(=O)OCC(F)(F)C(=O)[O-])cc2)CC2CC1C1CCCC21.
What is the InChIKey of 2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate?
The InChIKey is BEMMUBHHLLFKBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24F2O7/c1-21(10-13-9-17(21)16-4-2-3-15(13)16)31-20(28)30-14-7-5-12(6-8-14)18(25)29-11-22(23,24)19(26)27/h5-8,13,15-17H,2-4,9-11H2,1H3,(H,26,27)/p-1.
What are the key properties of 2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate?
2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate has a molecular weight of 437.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate is sourced from PubChem (CID 156684820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).