(2S)-7-(2,5-dimethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C19H15F3O4 — CID 58934688

IUPAC(2S)-7-(2,5-dimethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCc1ccc(C)c(Oc2ccc3c(c2)O[C@H](C(F)(F)F)C(C(=O)O)=C3)c1
InChIInChI=1S/C19H15F3O4/c1-10-3-4-11(2)15(7-10)25-13-6-5-12-8-14(18(23)24)17(19(20,21)22)26-16(12)9-13/h3-9,17H,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyRQDPUQLFTORJPW-KRWDZBQOSA-N
MW364.32 g/mol
LogP4.89
Rot. Bonds3

About (2S)-7-(2,5-dimethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

(2S)-7-(2,5-dimethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 58934688) has the molecular formula C19H15F3O4 and a molecular weight of 364.32 g/mol. Its IUPAC name is (2S)-7-(2,5-dimethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-7-(2,5-dimethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID58934688
Molecular FormulaC19H15F3O4
Molecular Weight364.32 g/mol
Exact Mass364.09
IUPAC Name(2S)-7-(2,5-dimethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCc1ccc(C)c(Oc2ccc3c(c2)O[C@H](C(F)(F)F)C(C(=O)O)=C3)c1
InChIInChI=1S/C19H15F3O4/c1-10-3-4-11(2)15(7-10)25-13-6-5-12-8-14(18(23)24)17(19(20,21)22)26-16(12)9-13/h3-9,17H,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyRQDPUQLFTORJPW-KRWDZBQOSA-N
XLogP4.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(2,5-dimethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11200014
(2R)-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124673363
6-chloro-7-(2-methoxy-4-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11327472
(2R)-6,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124584837
7-(2-fluoro-4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934550
7-(2-ethoxy-4-formylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 87889434
(2R)-6-chloro-7-(4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934594
(2S)-6-(4-methoxyphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 54486081
8-methyl-7-naphthalen-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11211735
6-ethyl-7-[(4-methylphenyl)methoxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934511
6-chloro-7-(2,4-dichloro-6-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11430936
8-methyl-7-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934502

Frequently Asked Questions

What is the IUPAC name of (2S)-7-(2,5-dimethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of (2S)-7-(2,5-dimethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 58934688) is (2S)-7-(2,5-dimethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2S)-7-(2,5-dimethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2S)-7-(2,5-dimethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is Cc1ccc(C)c(Oc2ccc3c(c2)O[C@H](C(F)(F)F)C(C(=O)O)=C3)c1.
What is the InChIKey of (2S)-7-(2,5-dimethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is RQDPUQLFTORJPW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H15F3O4/c1-10-3-4-11(2)15(7-10)25-13-6-5-12-8-14(18(23)24)17(19(20,21)22)26-16(12)9-13/h3-9,17H,1-2H3,(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-7-(2,5-dimethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
(2S)-7-(2,5-dimethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 364.32 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-(2,5-dimethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58934688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).