6-chloro-7-(2-ethylbutoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C18H19ClF3O4- — CID 58934849

IUPAC6-chloro-7-(2-ethylbutoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCC(CC)COc1c(Cl)cc2c(c1C)OC(C(F)(F)F)C(C(=O)[O-])=C2
InChIInChI=1S/C18H20ClF3O4/c1-4-10(5-2)8-25-15-9(3)14-11(7-13(15)19)6-12(17(23)24)16(26-14)18(20,21)22/h6-7,10,16H,4-5,8H2,1-3H3,(H,23,24)/p-1
InChIKeyNGFRFQNUVNOMKR-UHFFFAOYSA-M
MW391.79 g/mol
LogP3.92
Rot. Bonds6

About 6-chloro-7-(2-ethylbutoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

6-chloro-7-(2-ethylbutoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 58934849) has the molecular formula C18H19ClF3O4- and a molecular weight of 391.79 g/mol. Its IUPAC name is 6-chloro-7-(2-ethylbutoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name6-chloro-7-(2-ethylbutoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID58934849
Molecular FormulaC18H19ClF3O4-
Molecular Weight391.79 g/mol
Exact Mass391.09
IUPAC Name6-chloro-7-(2-ethylbutoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCC(CC)COc1c(Cl)cc2c(c1C)OC(C(F)(F)F)C(C(=O)[O-])=C2
InChIInChI=1S/C18H20ClF3O4/c1-4-10(5-2)8-25-15-9(3)14-11(7-13(15)19)6-12(17(23)24)16(26-14)18(20,21)22/h6-7,10,16H,4-5,8H2,1-3H3,(H,23,24)/p-1
InChIKeyNGFRFQNUVNOMKR-UHFFFAOYSA-M
XLogP3.92
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.79
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-ethylbutoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 6-chloro-7-(2-ethylbutoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 58934849) is 6-chloro-7-(2-ethylbutoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 6-chloro-7-(2-ethylbutoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 6-chloro-7-(2-ethylbutoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CCC(CC)COc1c(Cl)cc2c(c1C)OC(C(F)(F)F)C(C(=O)[O-])=C2.
What is the InChIKey of 6-chloro-7-(2-ethylbutoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is NGFRFQNUVNOMKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20ClF3O4/c1-4-10(5-2)8-25-15-9(3)14-11(7-13(15)19)6-12(17(23)24)16(26-14)18(20,21)22/h6-7,10,16H,4-5,8H2,1-3H3,(H,23,24)/p-1.
What are the key properties of 6-chloro-7-(2-ethylbutoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
6-chloro-7-(2-ethylbutoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 391.79 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-ethylbutoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 58934849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).