6-chloro-7-[(2-ethylimidazol-1-yl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C17H14ClF3N2O3 — CID 58934753

IUPAC6-chloro-7-[(2-ethylimidazol-1-yl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCc1nccn1Cc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C17H14ClF3N2O3/c1-2-14-22-3-4-23(14)8-10-7-13-9(6-12(10)18)5-11(16(24)25)15(26-13)17(19,20)21/h3-7,15H,2,8H2,1H3,(H,24,25)
InChIKeyVJSQJXAVPVKWMJ-UHFFFAOYSA-N
MW386.76 g/mol
LogP3.94
Rot. Bonds4

About 6-chloro-7-[(2-ethylimidazol-1-yl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-chloro-7-[(2-ethylimidazol-1-yl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 58934753) has the molecular formula C17H14ClF3N2O3 and a molecular weight of 386.76 g/mol. Its IUPAC name is 6-chloro-7-[(2-ethylimidazol-1-yl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-[(2-ethylimidazol-1-yl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID58934753
Molecular FormulaC17H14ClF3N2O3
Molecular Weight386.76 g/mol
Exact Mass386.06
IUPAC Name6-chloro-7-[(2-ethylimidazol-1-yl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCc1nccn1Cc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C17H14ClF3N2O3/c1-2-14-22-3-4-23(14)8-10-7-13-9(6-12(10)18)5-11(16(24)25)15(26-13)17(19,20)21/h3-7,15H,2,8H2,1H3,(H,24,25)
InChIKeyVJSQJXAVPVKWMJ-UHFFFAOYSA-N
XLogP3.94
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.76
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(2-bromoethyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 151572709
ethane;6-ethyl-7-hydroxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 142947320
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-[methyl(2-methylpropyl)amino]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53316645
5,7-dichloro-6-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11245248
6-chloro-7-cyclopropyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934979
6-chloro-7-[2-methyl-1-(propylamino)butan-2-yl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 142947346
6-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 58934660
4-[(2-ethylimidazol-1-yl)methyl]-3-fluorobenzoic acid
CID 63072890
6-chloro-7-[(S)-(4-chlorophenyl)sulfinyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 54484528
6-chloro-7-(2,4-dichloro-6-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11430936

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[(2-ethylimidazol-1-yl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-[(2-ethylimidazol-1-yl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 58934753) is 6-chloro-7-[(2-ethylimidazol-1-yl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-[(2-ethylimidazol-1-yl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-[(2-ethylimidazol-1-yl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCc1nccn1Cc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2.
What is the InChIKey of 6-chloro-7-[(2-ethylimidazol-1-yl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is VJSQJXAVPVKWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O3/c1-2-14-22-3-4-23(14)8-10-7-13-9(6-12(10)18)5-11(16(24)25)15(26-13)17(19,20)21/h3-7,15H,2,8H2,1H3,(H,24,25).
What are the key properties of 6-chloro-7-[(2-ethylimidazol-1-yl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-7-[(2-ethylimidazol-1-yl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 386.76 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[(2-ethylimidazol-1-yl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58934753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).