6-chloro-7-(2-cyclohexylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane

C21H26ClF3O3 — CID 142947240

IUPAC6-chloro-7-(2-cyclohexylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
SMILESCC.O=C(O)C1=Cc2cc(Cl)c(CCC3CCCCC3)cc2OC1C(F)(F)F
InChIInChI=1S/C19H20ClF3O3.C2H6/c20-15-9-13-8-14(18(24)25)17(19(21,22)23)26-16(13)10-12(15)7-6-11-4-2-1-3-5-11;1-2/h8-11,17H,1-7H2,(H,24,25);1-2H3
InChIKeyUWIYWCHOLRTNAB-UHFFFAOYSA-N
MW418.88 g/mol
LogP6.67
Rot. Bonds4

About 6-chloro-7-(2-cyclohexylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane

6-chloro-7-(2-cyclohexylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane (PubChem CID 142947240) has the molecular formula C21H26ClF3O3 and a molecular weight of 418.88 g/mol. Its IUPAC name is 6-chloro-7-(2-cyclohexylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane.

Molecular Properties

Compound Name6-chloro-7-(2-cyclohexylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
PubChem CID142947240
Molecular FormulaC21H26ClF3O3
Molecular Weight418.88 g/mol
Exact Mass418.15
IUPAC Name6-chloro-7-(2-cyclohexylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
SMILESCC.O=C(O)C1=Cc2cc(Cl)c(CCC3CCCCC3)cc2OC1C(F)(F)F
InChIInChI=1S/C19H20ClF3O3.C2H6/c20-15-9-13-8-14(18(24)25)17(19(21,22)23)26-16(13)10-12(15)7-6-11-4-2-1-3-5-11;1-2/h8-11,17H,1-7H2,(H,24,25);1-2H3
InChIKeyUWIYWCHOLRTNAB-UHFFFAOYSA-N
XLogP6.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-chloro-7-(2-cyclohexylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane with MolForge

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Related Compounds

7-(2-bromoethyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 151572709
6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142971023
6-chloro-7-pentyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 142650160
6-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 58934660
7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142947310
6-chloro-7-cyclopropyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934979
6-chloro-7-pyrrolidin-1-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934895
7-(cyclohexylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934706
6-chloro-7-propan-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10471276
6-chloro-7-[(3-chloro-2-methoxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934614
6-chloro-7-[(2-ethylimidazol-1-yl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934753
ethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 142947320

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-cyclohexylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane?
The IUPAC name of 6-chloro-7-(2-cyclohexylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane (CID 142947240) is 6-chloro-7-(2-cyclohexylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane.
What is the SMILES notation for 6-chloro-7-(2-cyclohexylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane?
The canonical SMILES for 6-chloro-7-(2-cyclohexylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane is CC.O=C(O)C1=Cc2cc(Cl)c(CCC3CCCCC3)cc2OC1C(F)(F)F.
What is the InChIKey of 6-chloro-7-(2-cyclohexylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane?
The InChIKey is UWIYWCHOLRTNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3O3.C2H6/c20-15-9-13-8-14(18(24)25)17(19(21,22)23)26-16(13)10-12(15)7-6-11-4-2-1-3-5-11;1-2/h8-11,17H,1-7H2,(H,24,25);1-2H3.
What are the key properties of 6-chloro-7-(2-cyclohexylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane?
6-chloro-7-(2-cyclohexylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane has a molecular weight of 418.88 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-cyclohexylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane is sourced from PubChem (CID 142947240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).