phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate

C20H19F3O5 — CID 88984396

IUPACphenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate
SMILESCC(C)(C)OC(=O)Oc1cccc(CC(F)(F)F)c1C(=O)Oc1ccccc1
InChIInChI=1S/C20H19F3O5/c1-19(2,3)28-18(25)27-15-11-7-8-13(12-20(21,22)23)16(15)17(24)26-14-9-5-4-6-10-14/h4-11H,12H2,1-3H3
InChIKeyCWDQXSYMOMOXNI-UHFFFAOYSA-N
MW396.36 g/mol
LogP5.32
Rot. Bonds4

About phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate

phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate (PubChem CID 88984396) has the molecular formula C20H19F3O5 and a molecular weight of 396.36 g/mol. Its IUPAC name is phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate.

Molecular Properties

Compound Namephenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate
PubChem CID88984396
Molecular FormulaC20H19F3O5
Molecular Weight396.36 g/mol
Exact Mass396.12
IUPAC Namephenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate
SMILESCC(C)(C)OC(=O)Oc1cccc(CC(F)(F)F)c1C(=O)Oc1ccccc1
InChIInChI=1S/C20H19F3O5/c1-19(2,3)28-18(25)27-15-11-7-8-13(12-20(21,22)23)16(15)17(24)26-14-9-5-4-6-10-14/h4-11H,12H2,1-3H3
InChIKeyCWDQXSYMOMOXNI-UHFFFAOYSA-N
XLogP5.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.36
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl 2-(2-bromopropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 89021054
phenyl 2-(1-bromo-2,2-difluoroethenyl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 89021058
(2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate
CID 126660621
tert-butyl 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)oxy-6-(phenoxymethyl)benzoate
CID 70182211
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3-hydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 167335852
(2-methyl-1-phenylpropan-2-yl) phenyl carbonate
CID 71329533
phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate
CID 88581905
[2-(chloromethyl)phenyl] hydrogen carbonate;[2-(2,2,2-trifluoroethyl)phenyl] hydrogen carbonate
CID 175405006
tert-butyl 2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]peroxyphenyl]acetate
CID 88715166
tert-butyl (2,6-dimethoxyphenyl) carbonate
CID 19982983
[4-(4-anilinoanilino)phenyl] tert-butyl carbonate
CID 19763252

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate?
The IUPAC name of phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate (CID 88984396) is phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate.
What is the SMILES notation for phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate?
The canonical SMILES for phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate is CC(C)(C)OC(=O)Oc1cccc(CC(F)(F)F)c1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate?
The InChIKey is CWDQXSYMOMOXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O5/c1-19(2,3)28-18(25)27-15-11-7-8-13(12-20(21,22)23)16(15)17(24)26-14-9-5-4-6-10-14/h4-11H,12H2,1-3H3.
What are the key properties of phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate?
phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate has a molecular weight of 396.36 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-(2,2,2-trifluoroethyl)benzoate is sourced from PubChem (CID 88984396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).