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

C28H27F2O7- — CID 156684963

IUPAC2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate
SMILESCC1(OC(=O)Oc2ccc(C(=O)OC(c3ccccc3)C(F)(F)C(=O)[O-])cc2)CC2CC1C1CCCC21
InChIInChI=1S/C28H28F2O7/c1-27(15-18-14-22(27)21-9-5-8-20(18)21)37-26(34)35-19-12-10-17(11-13-19)24(31)36-23(28(29,30)25(32)33)16-6-3-2-4-7-16/h2-4,6-7,10-13,18,20-23H,5,8-9,14-15H2,1H3,(H,32,33)/p-1
InChIKeyNGBTVGBDLVQZRN-UHFFFAOYSA-M
MW513.51 g/mol
LogP4.70
Rot. Bonds7

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

2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate (PubChem CID 156684963) has the molecular formula C28H27F2O7- and a molecular weight of 513.51 g/mol. Its IUPAC name is 2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate.

Molecular Properties

Compound Name2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate
PubChem CID156684963
Molecular FormulaC28H27F2O7-
Molecular Weight513.51 g/mol
Exact Mass513.17
IUPAC Name2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate
SMILESCC1(OC(=O)Oc2ccc(C(=O)OC(c3ccccc3)C(F)(F)C(=O)[O-])cc2)CC2CC1C1CCCC21
InChIInChI=1S/C28H28F2O7/c1-27(15-18-14-22(27)21-9-5-8-20(18)21)37-26(34)35-19-12-10-17(11-13-19)24(31)36-23(28(29,30)25(32)33)16-6-3-2-4-7-16/h2-4,6-7,10-13,18,20-23H,5,8-9,14-15H2,1H3,(H,32,33)/p-1
InChIKeyNGBTVGBDLVQZRN-UHFFFAOYSA-M
XLogP4.70
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 54.70
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]oxy-3-phenylpropanoate?
The IUPAC name of 2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate (CID 156684963) is 2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate.
What is the SMILES notation for 2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate?
The canonical SMILES for 2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate is CC1(OC(=O)Oc2ccc(C(=O)OC(c3ccccc3)C(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]oxy-3-phenylpropanoate?
The InChIKey is NGBTVGBDLVQZRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28F2O7/c1-27(15-18-14-22(27)21-9-5-8-20(18)21)37-26(34)35-19-12-10-17(11-13-19)24(31)36-23(28(29,30)25(32)33)16-6-3-2-4-7-16/h2-4,6-7,10-13,18,20-23H,5,8-9,14-15H2,1H3,(H,32,33)/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]oxy-3-phenylpropanoate?
2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate has a molecular weight of 513.51 g/mol, XLogP of 4.70, 7 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]oxy-3-phenylpropanoate is sourced from PubChem (CID 156684963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).