methyl 3,3,3-trifluoro-2,2-bis(4-hydroxy-3,5-dimethylphenyl)propanoate

C20H21F3O4 — CID 629617

IUPACmethyl 3,3,3-trifluoro-2,2-bis(4-hydroxy-3,5-dimethylphenyl)propanoate
SMILESCOC(=O)C(c1cc(C)c(O)c(C)c1)(c1cc(C)c(O)c(C)c1)C(F)(F)F
InChIInChI=1S/C20H21F3O4/c1-10-6-14(7-11(2)16(10)24)19(18(26)27-5,20(21,22)23)15-8-12(3)17(25)13(4)9-15/h6-9,24-25H,1-5H3
InChIKeyWBJZQMAPTLCCRE-UHFFFAOYSA-N
MW382.38 g/mol
LogP4.35
Rot. Bonds3

About methyl 3,3,3-trifluoro-2,2-bis(4-hydroxy-3,5-dimethylphenyl)propanoate

methyl 3,3,3-trifluoro-2,2-bis(4-hydroxy-3,5-dimethylphenyl)propanoate (PubChem CID 629617) has the molecular formula C20H21F3O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2,2-bis(4-hydroxy-3,5-dimethylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2,2-bis(4-hydroxy-3,5-dimethylphenyl)propanoate
PubChem CID629617
Molecular FormulaC20H21F3O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Namemethyl 3,3,3-trifluoro-2,2-bis(4-hydroxy-3,5-dimethylphenyl)propanoate
SMILESCOC(=O)C(c1cc(C)c(O)c(C)c1)(c1cc(C)c(O)c(C)c1)C(F)(F)F
InChIInChI=1S/C20H21F3O4/c1-10-6-14(7-11(2)16(10)24)19(18(26)27-5,20(21,22)23)15-8-12(3)17(25)13(4)9-15/h6-9,24-25H,1-5H3
InChIKeyWBJZQMAPTLCCRE-UHFFFAOYSA-N
XLogP4.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate
CID 95987709
methyl 2-(3-amino-4-hydroxy-5-methylphenyl)-2-methylpropanoate
CID 166557941
2,6-dimethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenol
CID 87143094
4-(2-bromo-1,1,2,2-tetrafluoroethyl)-2,6-dimethylphenol
CID 121234611
methyl 2-(4-hydroxy-3,5-dimethylphenyl)-2-oxoacetate
CID 130033605
methyl 2-(2,4-dimethylphenyl)-2-fluoropropanoate
CID 105464025
methyl 2-amino-2-(4-hydroxy-3,5-dimethylphenyl)acetate
CID 60796972
2,6-dimethyl-4-[2,2,2-trifluoro-1-(4-hydroxy-3,5-dimethylphenyl)-1-phenylethyl]phenol
CID 20520008
methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxo-7-(2,4,6-trimethylphenyl)heptanoate
CID 12696875
(4-carbamoyl-2,6-dimethylphenyl) trifluoromethanesulfonate;4-hydroxy-3,5-dimethylbenzamide
CID 159597082
methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
CID 3841925
dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate
CID 2737119

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2,2-bis(4-hydroxy-3,5-dimethylphenyl)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2,2-bis(4-hydroxy-3,5-dimethylphenyl)propanoate (CID 629617) is methyl 3,3,3-trifluoro-2,2-bis(4-hydroxy-3,5-dimethylphenyl)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2,2-bis(4-hydroxy-3,5-dimethylphenyl)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2,2-bis(4-hydroxy-3,5-dimethylphenyl)propanoate is COC(=O)C(c1cc(C)c(O)c(C)c1)(c1cc(C)c(O)c(C)c1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2,2-bis(4-hydroxy-3,5-dimethylphenyl)propanoate?
The InChIKey is WBJZQMAPTLCCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O4/c1-10-6-14(7-11(2)16(10)24)19(18(26)27-5,20(21,22)23)15-8-12(3)17(25)13(4)9-15/h6-9,24-25H,1-5H3.
What are the key properties of methyl 3,3,3-trifluoro-2,2-bis(4-hydroxy-3,5-dimethylphenyl)propanoate?
methyl 3,3,3-trifluoro-2,2-bis(4-hydroxy-3,5-dimethylphenyl)propanoate has a molecular weight of 382.38 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2,2-bis(4-hydroxy-3,5-dimethylphenyl)propanoate is sourced from PubChem (CID 629617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).