7-(4-bromo-2-chlorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C17H8BrCl2F3O4 — CID 11317698

IUPAC7-(4-bromo-2-chlorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(Cl)c(Oc3ccc(Br)cc3Cl)cc2OC1C(F)(F)F
InChIInChI=1S/C17H8BrCl2F3O4/c18-8-1-2-12(11(20)5-8)26-14-6-13-7(4-10(14)19)3-9(16(24)25)15(27-13)17(21,22)23/h1-6,15H,(H,24,25)
InChIKeyWUYCFUQNGYWVQH-UHFFFAOYSA-N
MW484.05 g/mol
LogP6.34
Rot. Bonds3

About 7-(4-bromo-2-chlorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

7-(4-bromo-2-chlorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 11317698) has the molecular formula C17H8BrCl2F3O4 and a molecular weight of 484.05 g/mol. Its IUPAC name is 7-(4-bromo-2-chlorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name7-(4-bromo-2-chlorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID11317698
Molecular FormulaC17H8BrCl2F3O4
Molecular Weight484.05 g/mol
Exact Mass481.89
IUPAC Name7-(4-bromo-2-chlorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(Cl)c(Oc3ccc(Br)cc3Cl)cc2OC1C(F)(F)F
InChIInChI=1S/C17H8BrCl2F3O4/c18-8-1-2-12(11(20)5-8)26-14-6-13-7(4-10(14)19)3-9(16(24)25)15(27-13)17(21,22)23/h1-6,15H,(H,24,25)
InChIKeyWUYCFUQNGYWVQH-UHFFFAOYSA-N
XLogP6.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.05
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromo-2-chlorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 7-(4-bromo-2-chlorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 11317698) is 7-(4-bromo-2-chlorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 7-(4-bromo-2-chlorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 7-(4-bromo-2-chlorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2cc(Cl)c(Oc3ccc(Br)cc3Cl)cc2OC1C(F)(F)F.
What is the InChIKey of 7-(4-bromo-2-chlorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is WUYCFUQNGYWVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8BrCl2F3O4/c18-8-1-2-12(11(20)5-8)26-14-6-13-7(4-10(14)19)3-9(16(24)25)15(27-13)17(21,22)23/h1-6,15H,(H,24,25).
What are the key properties of 7-(4-bromo-2-chlorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
7-(4-bromo-2-chlorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 484.05 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromo-2-chlorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 11317698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).