phenyl 5-oxo-2-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C31H25F3O9 — CID 177111162

IUPACphenyl 5-oxo-2-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(C)(Oc1cc(C(=O)OC2C3OC(=O)C4C3OC2C4C(=O)Oc2ccccc2)ccc1OC(F)(F)F)c1ccccc1
InChIInChI=1S/C31H25F3O9/c1-30(2,17-9-5-3-6-10-17)42-20-15-16(13-14-19(20)43-31(32,33)34)27(35)40-25-23-21(22-24(39-23)26(25)41-29(22)37)28(36)38-18-11-7-4-8-12-18/h3-15,21-26H,1-2H3
InChIKeyGRKJTKKECBEAMN-UHFFFAOYSA-N
MW598.53 g/mol
LogP4.97
Rot. Bonds8

About phenyl 5-oxo-2-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

phenyl 5-oxo-2-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 177111162) has the molecular formula C31H25F3O9 and a molecular weight of 598.53 g/mol. Its IUPAC name is phenyl 5-oxo-2-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Namephenyl 5-oxo-2-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID177111162
Molecular FormulaC31H25F3O9
Molecular Weight598.53 g/mol
Exact Mass598.15
IUPAC Namephenyl 5-oxo-2-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(C)(Oc1cc(C(=O)OC2C3OC(=O)C4C3OC2C4C(=O)Oc2ccccc2)ccc1OC(F)(F)F)c1ccccc1
InChIInChI=1S/C31H25F3O9/c1-30(2,17-9-5-3-6-10-17)42-20-15-16(13-14-19(20)43-31(32,33)34)27(35)40-25-23-21(22-24(39-23)26(25)41-29(22)37)28(36)38-18-11-7-4-8-12-18/h3-15,21-26H,1-2H3
InChIKeyGRKJTKKECBEAMN-UHFFFAOYSA-N
XLogP4.97
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.53
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 5-oxo-2-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of phenyl 5-oxo-2-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 177111162) is phenyl 5-oxo-2-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for phenyl 5-oxo-2-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for phenyl 5-oxo-2-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(C)(Oc1cc(C(=O)OC2C3OC(=O)C4C3OC2C4C(=O)Oc2ccccc2)ccc1OC(F)(F)F)c1ccccc1.
What is the InChIKey of phenyl 5-oxo-2-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is GRKJTKKECBEAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3O9/c1-30(2,17-9-5-3-6-10-17)42-20-15-16(13-14-19(20)43-31(32,33)34)27(35)40-25-23-21(22-24(39-23)26(25)41-29(22)37)28(36)38-18-11-7-4-8-12-18/h3-15,21-26H,1-2H3.
What are the key properties of phenyl 5-oxo-2-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
phenyl 5-oxo-2-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 598.53 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-oxo-2-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 177111162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).