6-ethyl-7-[(4-methylphenyl)methoxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C21H19F3O4 — CID 58934511

IUPAC6-ethyl-7-[(4-methylphenyl)methoxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCc1cc2c(cc1OCc1ccc(C)cc1)OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C21H19F3O4/c1-3-14-8-15-9-16(20(25)26)19(21(22,23)24)28-18(15)10-17(14)27-11-13-6-4-12(2)5-7-13/h4-10,19H,3,11H2,1-2H3,(H,25,26)
InChIKeyVFISEJJZAKJFOE-UHFFFAOYSA-N
MW392.37 g/mol
LogP4.93
Rot. Bonds5

About 6-ethyl-7-[(4-methylphenyl)methoxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-ethyl-7-[(4-methylphenyl)methoxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 58934511) has the molecular formula C21H19F3O4 and a molecular weight of 392.37 g/mol. Its IUPAC name is 6-ethyl-7-[(4-methylphenyl)methoxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-ethyl-7-[(4-methylphenyl)methoxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID58934511
Molecular FormulaC21H19F3O4
Molecular Weight392.37 g/mol
Exact Mass392.12
IUPAC Name6-ethyl-7-[(4-methylphenyl)methoxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCc1cc2c(cc1OCc1ccc(C)cc1)OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C21H19F3O4/c1-3-14-8-15-9-16(20(25)26)19(21(22,23)24)28-18(15)10-17(14)27-11-13-6-4-12(2)5-7-13/h4-10,19H,3,11H2,1-2H3,(H,25,26)
InChIKeyVFISEJJZAKJFOE-UHFFFAOYSA-N
XLogP4.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-7-(2-chloro-4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11177988
ethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 142947320
6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142971023
(2S)-7-(2,5-dimethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934688
6-chloro-7-[(3-chloro-2-methoxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934614
7-(2-ethoxy-4-formylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 87889434
sodium;6,8-diethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydride
CID 174500739
6-chloro-7-(2,4-dichloro-6-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11430936
8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 118222220
6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 12018480
6-chloro-7-propan-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10471276
6-chloro-7-[methyl(2-methylpropyl)amino]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53316645

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-[(4-methylphenyl)methoxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-ethyl-7-[(4-methylphenyl)methoxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 58934511) is 6-ethyl-7-[(4-methylphenyl)methoxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-ethyl-7-[(4-methylphenyl)methoxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-ethyl-7-[(4-methylphenyl)methoxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCc1cc2c(cc1OCc1ccc(C)cc1)OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 6-ethyl-7-[(4-methylphenyl)methoxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is VFISEJJZAKJFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O4/c1-3-14-8-15-9-16(20(25)26)19(21(22,23)24)28-18(15)10-17(14)27-11-13-6-4-12(2)5-7-13/h4-10,19H,3,11H2,1-2H3,(H,25,26).
What are the key properties of 6-ethyl-7-[(4-methylphenyl)methoxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-ethyl-7-[(4-methylphenyl)methoxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 392.37 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-[(4-methylphenyl)methoxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58934511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).