methyl 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C20H25F3O3 — CID 142970795

IUPACmethyl 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCOC(=O)C1=Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2OC1C(F)(F)F
InChIInChI=1S/C20H25F3O3/c1-18(2,3)12-8-11-9-13(17(24)25-7)16(20(21,22)23)26-15(11)14(10-12)19(4,5)6/h8-10,16H,1-7H3
InChIKeyBKZQJOYAZLYOOK-UHFFFAOYSA-N
MW370.41 g/mol
LogP5.16
Rot. Bonds1

About methyl 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

methyl 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 142970795) has the molecular formula C20H25F3O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID142970795
Molecular FormulaC20H25F3O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Namemethyl 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCOC(=O)C1=Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2OC1C(F)(F)F
InChIInChI=1S/C20H25F3O3/c1-18(2,3)12-8-11-9-13(17(24)25-7)16(20(21,22)23)26-15(11)14(10-12)19(4,5)6/h8-10,16H,1-7H3
InChIKeyBKZQJOYAZLYOOK-UHFFFAOYSA-N
XLogP5.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.41
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10108917
8-tert-butyl-6-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 157276410
methyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154502126
8-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 52942642
6-hydroxy-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 158268069
methyl 2,4,6-tritert-butylbenzoate
CID 5059268
ethyl 8-fluoro-2-(trifluoromethyl)-6-trimethylsilyl-2H-chromene-3-carboxylate
CID 141319909
(2S)-8-ethyl-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 158478916
8-(3-amino-5-methoxycarbonylphenyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 87889525
8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154467531
8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 118222220
ethyl 8-(2-deuterioethynyl)-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118067829

Frequently Asked Questions

What is the IUPAC name of methyl 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of methyl 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 142970795) is methyl 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for methyl 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for methyl 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is COC(=O)C1=Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2OC1C(F)(F)F.
What is the InChIKey of methyl 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is BKZQJOYAZLYOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3O3/c1-18(2,3)12-8-11-9-13(17(24)25-7)16(20(21,22)23)26-15(11)14(10-12)19(4,5)6/h8-10,16H,1-7H3.
What are the key properties of methyl 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
methyl 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 142970795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).