6-chloro-7-(2-ethylbutoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C17H18ClF3O4 — CID 53322834

IUPAC6-chloro-7-(2-ethylbutoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCC(CC)COc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C17H18ClF3O4/c1-3-9(4-2)8-24-14-7-13-10(6-12(14)18)5-11(16(22)23)15(25-13)17(19,20)21/h5-7,9,15H,3-4,8H2,1-2H3,(H,22,23)
InChIKeyWBPWGFWTMGWTGP-UHFFFAOYSA-N
MW378.77 g/mol
LogP4.95
Rot. Bonds6

About 6-chloro-7-(2-ethylbutoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-chloro-7-(2-ethylbutoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 53322834) has the molecular formula C17H18ClF3O4 and a molecular weight of 378.77 g/mol. Its IUPAC name is 6-chloro-7-(2-ethylbutoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-(2-ethylbutoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID53322834
Molecular FormulaC17H18ClF3O4
Molecular Weight378.77 g/mol
Exact Mass378.08
IUPAC Name6-chloro-7-(2-ethylbutoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCC(CC)COc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C17H18ClF3O4/c1-3-9(4-2)8-24-14-7-13-10(6-12(14)18)5-11(16(22)23)15(25-13)17(19,20)21/h5-7,9,15H,3-4,8H2,1-2H3,(H,22,23)
InChIKeyWBPWGFWTMGWTGP-UHFFFAOYSA-N
XLogP4.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-ethylbutoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-(2-ethylbutoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 53322834) is 6-chloro-7-(2-ethylbutoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-(2-ethylbutoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-(2-ethylbutoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCC(CC)COc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2.
What is the InChIKey of 6-chloro-7-(2-ethylbutoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is WBPWGFWTMGWTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3O4/c1-3-9(4-2)8-24-14-7-13-10(6-12(14)18)5-11(16(22)23)15(25-13)17(19,20)21/h5-7,9,15H,3-4,8H2,1-2H3,(H,22,23).
What are the key properties of 6-chloro-7-(2-ethylbutoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-7-(2-ethylbutoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 378.77 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-ethylbutoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 53322834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).