6-chloro-7-(2,5-dichlorothiophen-3-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C15H8Cl3F3O4S — CID 22638908

IUPAC6-chloro-7-(2,5-dichlorothiophen-3-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)c(Oc3cc(Cl)sc3Cl)cc2OC1C(F)(F)F
InChIInChI=1S/C15H8Cl3F3O4S/c16-7-2-5-1-6(14(22)23)12(15(19,20)21)25-8(5)3-9(7)24-10-4-11(17)26-13(10)18/h2-4,6,12H,1H2,(H,22,23)
InChIKeyIRJFKUVHWFGELX-UHFFFAOYSA-N
MW447.65 g/mol
LogP6.07
Rot. Bonds3

About 6-chloro-7-(2,5-dichlorothiophen-3-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

6-chloro-7-(2,5-dichlorothiophen-3-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22638908) has the molecular formula C15H8Cl3F3O4S and a molecular weight of 447.65 g/mol. Its IUPAC name is 6-chloro-7-(2,5-dichlorothiophen-3-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-(2,5-dichlorothiophen-3-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22638908
Molecular FormulaC15H8Cl3F3O4S
Molecular Weight447.65 g/mol
Exact Mass445.92
IUPAC Name6-chloro-7-(2,5-dichlorothiophen-3-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)c(Oc3cc(Cl)sc3Cl)cc2OC1C(F)(F)F
InChIInChI=1S/C15H8Cl3F3O4S/c16-7-2-5-1-6(14(22)23)12(15(19,20)21)25-8(5)3-9(7)24-10-4-11(17)26-13(10)18/h2-4,6,12H,1H2,(H,22,23)
InChIKeyIRJFKUVHWFGELX-UHFFFAOYSA-N
XLogP6.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.65
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2,5-dichlorothiophen-3-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-(2,5-dichlorothiophen-3-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22638908) is 6-chloro-7-(2,5-dichlorothiophen-3-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-(2,5-dichlorothiophen-3-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-(2,5-dichlorothiophen-3-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)C1Cc2cc(Cl)c(Oc3cc(Cl)sc3Cl)cc2OC1C(F)(F)F.
What is the InChIKey of 6-chloro-7-(2,5-dichlorothiophen-3-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is IRJFKUVHWFGELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl3F3O4S/c16-7-2-5-1-6(14(22)23)12(15(19,20)21)25-8(5)3-9(7)24-10-4-11(17)26-13(10)18/h2-4,6,12H,1H2,(H,22,23).
What are the key properties of 6-chloro-7-(2,5-dichlorothiophen-3-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-chloro-7-(2,5-dichlorothiophen-3-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 447.65 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2,5-dichlorothiophen-3-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22638908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).