(2S)-6-chloro-5-(3-chlorophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C17H9Cl2F3O4 — CID 58934514

IUPAC(2S)-6-chloro-5-(3-chlorophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2c(ccc(Cl)c2Oc2cccc(Cl)c2)O[C@@H]1C(F)(F)F
InChIInChI=1S/C17H9Cl2F3O4/c18-8-2-1-3-9(6-8)25-14-10-7-11(16(23)24)15(17(20,21)22)26-13(10)5-4-12(14)19/h1-7,15H,(H,23,24)/t15-/m0/s1
InChIKeyKJECPBYGEHHQNN-HNNXBMFYSA-N
MW405.16 g/mol
LogP5.58
Rot. Bonds3

About (2S)-6-chloro-5-(3-chlorophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

(2S)-6-chloro-5-(3-chlorophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 58934514) has the molecular formula C17H9Cl2F3O4 and a molecular weight of 405.16 g/mol. Its IUPAC name is (2S)-6-chloro-5-(3-chlorophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-chloro-5-(3-chlorophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID58934514
Molecular FormulaC17H9Cl2F3O4
Molecular Weight405.16 g/mol
Exact Mass403.98
IUPAC Name(2S)-6-chloro-5-(3-chlorophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2c(ccc(Cl)c2Oc2cccc(Cl)c2)O[C@@H]1C(F)(F)F
InChIInChI=1S/C17H9Cl2F3O4/c18-8-2-1-3-9(6-8)25-14-10-7-11(16(23)24)15(17(20,21)22)26-13(10)5-4-12(14)19/h1-7,15H,(H,23,24)/t15-/m0/s1
InChIKeyKJECPBYGEHHQNN-HNNXBMFYSA-N
XLogP5.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.16
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

sodium;6-chloro-5-(3-chlorophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydride
CID 174500720
ethyl 6-chloro-5-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 58934759
5-chloro-7-(2,3-dibromophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 154260508
5-[4-(aminomethyl)phenyl]-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 151401493
5,7-dichloro-6-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11245248
(2S)-5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 159483702
(2S)-6-(4-methoxyphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 54486081
6-chloro-7-(2,4-dichloro-6-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11430936
(2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid
CID 54085707
ethyl 6-chloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 58934464
6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11609224
(2R)-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124673363

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-5-(3-chlorophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of (2S)-6-chloro-5-(3-chlorophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 58934514) is (2S)-6-chloro-5-(3-chlorophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2S)-6-chloro-5-(3-chlorophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2S)-6-chloro-5-(3-chlorophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2c(ccc(Cl)c2Oc2cccc(Cl)c2)O[C@@H]1C(F)(F)F.
What is the InChIKey of (2S)-6-chloro-5-(3-chlorophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is KJECPBYGEHHQNN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H9Cl2F3O4/c18-8-2-1-3-9(6-8)25-14-10-7-11(16(23)24)15(17(20,21)22)26-13(10)5-4-12(14)19/h1-7,15H,(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-6-chloro-5-(3-chlorophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
(2S)-6-chloro-5-(3-chlorophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 405.16 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-5-(3-chlorophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58934514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).