(2R)-6-chloro-7-(4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C19H14ClF3O4 — CID 58934594

IUPAC(2R)-6-chloro-7-(4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCc1ccc(Oc2cc3c(cc2Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O3)cc1
InChIInChI=1S/C19H14ClF3O4/c1-2-10-3-5-12(6-4-10)26-16-9-15-11(8-14(16)20)7-13(18(24)25)17(27-15)19(21,22)23/h3-9,17H,2H2,1H3,(H,24,25)/t17-/m1/s1
InChIKeyLZQQOLXALYJOGD-QGZVFWFLSA-N
MW398.76 g/mol
LogP5.49
Rot. Bonds4

About (2R)-6-chloro-7-(4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

(2R)-6-chloro-7-(4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 58934594) has the molecular formula C19H14ClF3O4 and a molecular weight of 398.76 g/mol. Its IUPAC name is (2R)-6-chloro-7-(4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2R)-6-chloro-7-(4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID58934594
Molecular FormulaC19H14ClF3O4
Molecular Weight398.76 g/mol
Exact Mass398.05
IUPAC Name(2R)-6-chloro-7-(4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCc1ccc(Oc2cc3c(cc2Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O3)cc1
InChIInChI=1S/C19H14ClF3O4/c1-2-10-3-5-12(6-4-10)26-16-9-15-11(8-14(16)20)7-13(18(24)25)17(27-15)19(21,22)23/h3-9,17H,2H2,1H3,(H,24,25)/t17-/m1/s1
InChIKeyLZQQOLXALYJOGD-QGZVFWFLSA-N
XLogP5.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.76
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-7-(2-chloro-4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11177988
7-(4-bromo-2-chlorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11317698
6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142971023
6-chloro-7-(2-methoxy-4-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11327472
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
6-ethyl-7-[(4-methylphenyl)methoxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934511
6-chloro-7-(4-ethynyl-2-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142947367
7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142947310
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
(2R)-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124673363

Frequently Asked Questions

What is the IUPAC name of (2R)-6-chloro-7-(4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of (2R)-6-chloro-7-(4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 58934594) is (2R)-6-chloro-7-(4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2R)-6-chloro-7-(4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2R)-6-chloro-7-(4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCc1ccc(Oc2cc3c(cc2Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O3)cc1.
What is the InChIKey of (2R)-6-chloro-7-(4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is LZQQOLXALYJOGD-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H14ClF3O4/c1-2-10-3-5-12(6-4-10)26-16-9-15-11(8-14(16)20)7-13(18(24)25)17(27-15)19(21,22)23/h3-9,17H,2H2,1H3,(H,24,25)/t17-/m1/s1.
What are the key properties of (2R)-6-chloro-7-(4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
(2R)-6-chloro-7-(4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 398.76 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-chloro-7-(4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58934594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).