tert-butyl [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-2-oxoimidazol-4-yl]phenyl] carbonate

C23H20F3N3O5 — CID 91218953

IUPACtert-butyl [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-2-oxoimidazol-4-yl]phenyl] carbonate
SMILESCn1c(-c2ccc(OC(=O)OC(C)(C)C)cc2)c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C23H20F3N3O5/c1-22(2,3)34-21(32)33-16-9-6-13(7-10-16)18-19(30)29(20(31)28(18)4)15-8-5-14(12-27)17(11-15)23(24,25)26/h5-11,30H,1-4H3
InChIKeyCZUAGWKVVNAPCE-UHFFFAOYSA-N
MW475.42 g/mol
LogP4.75
Rot. Bonds3

About tert-butyl [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-2-oxoimidazol-4-yl]phenyl] carbonate

tert-butyl [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-2-oxoimidazol-4-yl]phenyl] carbonate (PubChem CID 91218953) has the molecular formula C23H20F3N3O5 and a molecular weight of 475.42 g/mol. Its IUPAC name is tert-butyl [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-2-oxoimidazol-4-yl]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-2-oxoimidazol-4-yl]phenyl] carbonate
PubChem CID91218953
Molecular FormulaC23H20F3N3O5
Molecular Weight475.42 g/mol
Exact Mass475.14
IUPAC Nametert-butyl [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-2-oxoimidazol-4-yl]phenyl] carbonate
SMILESCn1c(-c2ccc(OC(=O)OC(C)(C)C)cc2)c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C23H20F3N3O5/c1-22(2,3)34-21(32)33-16-9-6-13(7-10-16)18-19(30)29(20(31)28(18)4)15-8-5-14(12-27)17(11-15)23(24,25)26/h5-11,30H,1-4H3
InChIKeyCZUAGWKVVNAPCE-UHFFFAOYSA-N
XLogP4.75
TPSA106.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S,7S)-8-(3,3-dimethylbutanoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91180342
4-[(4S,5S,6S,7R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90944588
4-[(1S,7R,9R)-5,9-dihydroxy-3-oxo-2,4-diazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 90777854
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxylic acid
CID 91193300
(4R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 67130092
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl (1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxylate
CID 90956237
2-(trifluoromethyl)-4-[(4S,7S)-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindol-2-yl]benzonitrile
CID 91045445
4-[(5R,6R)-5-chloro-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90962250
tert-butyl N-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-N-ethylcarbamate
CID 175199793
4-[(1S,7S)-5-hydroxy-8-(3-methylbenzoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91091832
[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]phenyl] prop-1-en-2-yl carbonate
CID 89092990

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-2-oxoimidazol-4-yl]phenyl] carbonate?
The IUPAC name of tert-butyl [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-2-oxoimidazol-4-yl]phenyl] carbonate (CID 91218953) is tert-butyl [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-2-oxoimidazol-4-yl]phenyl] carbonate.
What is the SMILES notation for tert-butyl [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-2-oxoimidazol-4-yl]phenyl] carbonate?
The canonical SMILES for tert-butyl [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-2-oxoimidazol-4-yl]phenyl] carbonate is Cn1c(-c2ccc(OC(=O)OC(C)(C)C)cc2)c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1=O.
What is the InChIKey of tert-butyl [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-2-oxoimidazol-4-yl]phenyl] carbonate?
The InChIKey is CZUAGWKVVNAPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O5/c1-22(2,3)34-21(32)33-16-9-6-13(7-10-16)18-19(30)29(20(31)28(18)4)15-8-5-14(12-27)17(11-15)23(24,25)26/h5-11,30H,1-4H3.
What are the key properties of tert-butyl [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-2-oxoimidazol-4-yl]phenyl] carbonate?
tert-butyl [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-2-oxoimidazol-4-yl]phenyl] carbonate has a molecular weight of 475.42 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-2-oxoimidazol-4-yl]phenyl] carbonate is sourced from PubChem (CID 91218953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).