2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxypropanoate

C23H25F2O5- — CID 156684676

IUPAC2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxypropanoate
SMILESCC1(Oc2ccc(C(=O)OCC(F)(F)C(=O)[O-])cc2)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C23H26F2O5/c1-22(10-15-9-17(22)19-14-3-2-13(8-14)18(15)19)30-16-6-4-12(5-7-16)20(26)29-11-23(24,25)21(27)28/h4-7,13-15,17-19H,2-3,8-11H2,1H3,(H,27,28)/p-1
InChIKeyXSMFKBADGHJLMO-UHFFFAOYSA-M
MW419.44 g/mol
LogP3.07
Rot. Bonds6

About 2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxypropanoate

2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxypropanoate (PubChem CID 156684676) has the molecular formula C23H25F2O5- and a molecular weight of 419.44 g/mol. Its IUPAC name is 2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxypropanoate.

Molecular Properties

Compound Name2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxypropanoate
PubChem CID156684676
Molecular FormulaC23H25F2O5-
Molecular Weight419.44 g/mol
Exact Mass419.17
IUPAC Name2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxypropanoate
SMILESCC1(Oc2ccc(C(=O)OCC(F)(F)C(=O)[O-])cc2)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C23H26F2O5/c1-22(10-15-9-17(22)19-14-3-2-13(8-14)18(15)19)30-16-6-4-12(5-7-16)20(26)29-11-23(24,25)21(27)28/h4-7,13-15,17-19H,2-3,8-11H2,1H3,(H,27,28)/p-1
InChIKeyXSMFKBADGHJLMO-UHFFFAOYSA-M
XLogP3.07
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxypropanoate?
The IUPAC name of 2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxypropanoate (CID 156684676) is 2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxypropanoate.
What is the SMILES notation for 2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxypropanoate?
The canonical SMILES for 2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxypropanoate is CC1(Oc2ccc(C(=O)OCC(F)(F)C(=O)[O-])cc2)CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxypropanoate?
The InChIKey is XSMFKBADGHJLMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26F2O5/c1-22(10-15-9-17(22)19-14-3-2-13(8-14)18(15)19)30-16-6-4-12(5-7-16)20(26)29-11-23(24,25)21(27)28/h4-7,13-15,17-19H,2-3,8-11H2,1H3,(H,27,28)/p-1.
What are the key properties of 2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxypropanoate?
2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxypropanoate has a molecular weight of 419.44 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxypropanoate is sourced from PubChem (CID 156684676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).