[2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate

C37H38F2O6 — CID 123405764

IUPAC[2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate
SMILESCC(=O)OC1C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C(COCc2ccccc2)C1(F)F
InChIInChI=1S/C37H38F2O6/c1-27(40)45-36-35(44-25-31-20-12-5-13-21-31)34(43-24-30-18-10-4-11-19-30)33(42-23-29-16-8-3-9-17-29)32(37(36,38)39)26-41-22-28-14-6-2-7-15-28/h2-21,32-36H,22-26H2,1H3
InChIKeyAWJSKXGGPFRBMG-UHFFFAOYSA-N
MW616.70 g/mol
LogP7.16
Rot. Bonds14

About [2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate

[2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate (PubChem CID 123405764) has the molecular formula C37H38F2O6 and a molecular weight of 616.70 g/mol. Its IUPAC name is [2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate.

Molecular Properties

Compound Name[2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate
PubChem CID123405764
Molecular FormulaC37H38F2O6
Molecular Weight616.70 g/mol
Exact Mass616.26
IUPAC Name[2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate
SMILESCC(=O)OC1C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C(COCc2ccccc2)C1(F)F
InChIInChI=1S/C37H38F2O6/c1-27(40)45-36-35(44-25-31-20-12-5-13-21-31)34(43-24-30-18-10-4-11-19-30)33(42-23-29-16-8-3-9-17-29)32(37(36,38)39)26-41-22-28-14-6-2-7-15-28/h2-21,32-36H,22-26H2,1H3
InChIKeyAWJSKXGGPFRBMG-UHFFFAOYSA-N
XLogP7.16
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.70
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate?
The IUPAC name of [2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate (CID 123405764) is [2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate.
What is the SMILES notation for [2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate?
The canonical SMILES for [2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate is CC(=O)OC1C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C(COCc2ccccc2)C1(F)F.
What is the InChIKey of [2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate?
The InChIKey is AWJSKXGGPFRBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F2O6/c1-27(40)45-36-35(44-25-31-20-12-5-13-21-31)34(43-24-30-18-10-4-11-19-30)33(42-23-29-16-8-3-9-17-29)32(37(36,38)39)26-41-22-28-14-6-2-7-15-28/h2-21,32-36H,22-26H2,1H3.
What are the key properties of [2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate?
[2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate has a molecular weight of 616.70 g/mol, XLogP of 7.16, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate is sourced from PubChem (CID 123405764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).