2-ethoxyphenol;8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C21H21F3O6 — CID 159544481

IUPAC2-ethoxyphenol;8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCOc1cccc2c1OC(C(F)(F)F)C(C(=O)O)=C2.CCOc1ccccc1O
InChIInChI=1S/C13H11F3O4.C8H10O2/c1-2-19-9-5-3-4-7-6-8(12(17)18)11(13(14,15)16)20-10(7)9;1-2-10-8-6-4-3-5-7(8)9/h3-6,11H,2H2,1H3,(H,17,18);3-6,9H,2H2,1H3
InChIKeyMEPWVVMEACOYIH-UHFFFAOYSA-N
MW426.39 g/mol
LogP4.67
Rot. Bonds5

About 2-ethoxyphenol;8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

2-ethoxyphenol;8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 159544481) has the molecular formula C21H21F3O6 and a molecular weight of 426.39 g/mol. Its IUPAC name is 2-ethoxyphenol;8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-ethoxyphenol;8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID159544481
Molecular FormulaC21H21F3O6
Molecular Weight426.39 g/mol
Exact Mass426.13
IUPAC Name2-ethoxyphenol;8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCOc1cccc2c1OC(C(F)(F)F)C(C(=O)O)=C2.CCOc1ccccc1O
InChIInChI=1S/C13H11F3O4.C8H10O2/c1-2-19-9-5-3-4-7-6-8(12(17)18)11(13(14,15)16)20-10(7)9;1-2-10-8-6-4-3-5-7(8)9/h3-6,11H,2H2,1H3,(H,17,18);3-6,9H,2H2,1H3
InChIKeyMEPWVVMEACOYIH-UHFFFAOYSA-N
XLogP4.67
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid pentafluoride
CID 159983159
5-bromo-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934559
5,6,7-trichloro-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934820
7-hexoxy-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 174486787
8-methyl-7-naphthalen-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11211735
ethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 142947320
(2S)-8-ethyl-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 158478916
8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 118222220
5,6,7-trichloro-8-propoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934934
8-methoxy-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 52942642
[8-ethyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate
CID 70003373
8-butyl-5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11153917

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyphenol;8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 2-ethoxyphenol;8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 159544481) is 2-ethoxyphenol;8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 2-ethoxyphenol;8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 2-ethoxyphenol;8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCOc1cccc2c1OC(C(F)(F)F)C(C(=O)O)=C2.CCOc1ccccc1O.
What is the InChIKey of 2-ethoxyphenol;8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is MEPWVVMEACOYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O4.C8H10O2/c1-2-19-9-5-3-4-7-6-8(12(17)18)11(13(14,15)16)20-10(7)9;1-2-10-8-6-4-3-5-7(8)9/h3-6,11H,2H2,1H3,(H,17,18);3-6,9H,2H2,1H3.
What are the key properties of 2-ethoxyphenol;8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
2-ethoxyphenol;8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 426.39 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyphenol;8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 159544481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).