6-chloro-7-(4-ethynyl-2-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane

C22H18ClF3O4 — CID 142947367

IUPAC6-chloro-7-(4-ethynyl-2-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
SMILESC#Cc1ccc(Oc2cc3c(cc2Cl)C=C(C(=O)O)C(C(F)(F)F)O3)c(C)c1.CC
InChIInChI=1S/C20H12ClF3O4.C2H6/c1-3-11-4-5-15(10(2)6-11)27-17-9-16-12(8-14(17)21)7-13(19(25)26)18(28-16)20(22,23)24;1-2/h1,4-9,18H,2H3,(H,25,26);1-2H3
InChIKeyVYUCYPTYXWTYCS-UHFFFAOYSA-N
MW438.83 g/mol
LogP6.24
Rot. Bonds3

About 6-chloro-7-(4-ethynyl-2-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane

6-chloro-7-(4-ethynyl-2-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane (PubChem CID 142947367) has the molecular formula C22H18ClF3O4 and a molecular weight of 438.83 g/mol. Its IUPAC name is 6-chloro-7-(4-ethynyl-2-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane.

Molecular Properties

Compound Name6-chloro-7-(4-ethynyl-2-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
PubChem CID142947367
Molecular FormulaC22H18ClF3O4
Molecular Weight438.83 g/mol
Exact Mass438.08
IUPAC Name6-chloro-7-(4-ethynyl-2-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
SMILESC#Cc1ccc(Oc2cc3c(cc2Cl)C=C(C(=O)O)C(C(F)(F)F)O3)c(C)c1.CC
InChIInChI=1S/C20H12ClF3O4.C2H6/c1-3-11-4-5-15(10(2)6-11)27-17-9-16-12(8-14(17)21)7-13(19(25)26)18(28-16)20(22,23)24;1-2/h1,4-9,18H,2H3,(H,25,26);1-2H3
InChIKeyVYUCYPTYXWTYCS-UHFFFAOYSA-N
XLogP6.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.83
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-7-(2-methoxy-4-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11327472
7-(4-bromo-2-chlorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11317698
6-chloro-7-(2-chloro-4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11177988
6-chloro-7-(2,4-dichloro-6-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11430936
7-(4-bromo-2-fluorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11282763
(2R)-6-chloro-7-(4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934594
(2R)-6,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124584837
6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142971023
7-(2,5-dimethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11200014
(2S)-7-(2,5-dimethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934688
7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142947310
6-chloro-7-propan-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10471276

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(4-ethynyl-2-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane?
The IUPAC name of 6-chloro-7-(4-ethynyl-2-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane (CID 142947367) is 6-chloro-7-(4-ethynyl-2-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane.
What is the SMILES notation for 6-chloro-7-(4-ethynyl-2-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane?
The canonical SMILES for 6-chloro-7-(4-ethynyl-2-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane is C#Cc1ccc(Oc2cc3c(cc2Cl)C=C(C(=O)O)C(C(F)(F)F)O3)c(C)c1.CC.
What is the InChIKey of 6-chloro-7-(4-ethynyl-2-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane?
The InChIKey is VYUCYPTYXWTYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3O4.C2H6/c1-3-11-4-5-15(10(2)6-11)27-17-9-16-12(8-14(17)21)7-13(19(25)26)18(28-16)20(22,23)24;1-2/h1,4-9,18H,2H3,(H,25,26);1-2H3.
What are the key properties of 6-chloro-7-(4-ethynyl-2-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane?
6-chloro-7-(4-ethynyl-2-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane has a molecular weight of 438.83 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(4-ethynyl-2-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane is sourced from PubChem (CID 142947367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).