5-chloro-7-(2,3-dibromophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C17H8Br2ClF3O4 — CID 154260508

IUPAC5-chloro-7-(2,3-dibromophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2c(Cl)cc(Oc3cccc(Br)c3Br)cc2OC1C(F)(F)F
InChIInChI=1S/C17H8Br2ClF3O4/c18-10-2-1-3-12(14(10)19)26-7-4-11(20)8-6-9(16(24)25)15(17(21,22)23)27-13(8)5-7/h1-6,15H,(H,24,25)
InChIKeyQPUUQCIIIUTDHA-UHFFFAOYSA-N
MW528.50 g/mol
LogP6.45
Rot. Bonds3

About 5-chloro-7-(2,3-dibromophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

5-chloro-7-(2,3-dibromophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 154260508) has the molecular formula C17H8Br2ClF3O4 and a molecular weight of 528.50 g/mol. Its IUPAC name is 5-chloro-7-(2,3-dibromophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-7-(2,3-dibromophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID154260508
Molecular FormulaC17H8Br2ClF3O4
Molecular Weight528.50 g/mol
Exact Mass525.84
IUPAC Name5-chloro-7-(2,3-dibromophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2c(Cl)cc(Oc3cccc(Br)c3Br)cc2OC1C(F)(F)F
InChIInChI=1S/C17H8Br2ClF3O4/c18-10-2-1-3-12(14(10)19)26-7-4-11(20)8-6-9(16(24)25)15(17(21,22)23)27-13(8)5-7/h1-6,15H,(H,24,25)
InChIKeyQPUUQCIIIUTDHA-UHFFFAOYSA-N
XLogP6.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.50
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-6-chloro-5-(3-chlorophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934514
7-(4-bromo-2-chlorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11317698
sodium;6-chloro-5-(3-chlorophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydride
CID 174500720
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
6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11609224
(2S)-6-bromo-7-methyl-5-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 130211302
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
(2R)-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124673363
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(2,3-dibromophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 5-chloro-7-(2,3-dibromophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 154260508) is 5-chloro-7-(2,3-dibromophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 5-chloro-7-(2,3-dibromophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 5-chloro-7-(2,3-dibromophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2c(Cl)cc(Oc3cccc(Br)c3Br)cc2OC1C(F)(F)F.
What is the InChIKey of 5-chloro-7-(2,3-dibromophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is QPUUQCIIIUTDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Br2ClF3O4/c18-10-2-1-3-12(14(10)19)26-7-4-11(20)8-6-9(16(24)25)15(17(21,22)23)27-13(8)5-7/h1-6,15H,(H,24,25).
What are the key properties of 5-chloro-7-(2,3-dibromophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
5-chloro-7-(2,3-dibromophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 528.50 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(2,3-dibromophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 154260508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).