8-chloro-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]-2H-chromene-3-carboxylic acid;2H-chromene-3-carboxylic acid

C28H17ClF6O7 — CID 162035157

IUPAC8-chloro-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]-2H-chromene-3-carboxylic acid;2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(Oc3ccc(C(F)(F)F)cc3)cc(Cl)c2OC1C(F)(F)F.O=C(O)C1=Cc2ccccc2OC1
InChIInChI=1S/C18H9ClF6O4.C10H8O3/c19-13-7-11(28-10-3-1-9(2-4-10)17(20,21)22)5-8-6-12(16(26)27)15(18(23,24)25)29-14(8)13;11-10(12)8-5-7-3-1-2-4-9(7)13-6-8/h1-7,15H,(H,26,27);1-5H,6H2,(H,11,12)
InChIKeyYWNWUEOLPSNLTH-UHFFFAOYSA-N
MW614.88 g/mol
LogP7.49
Rot. Bonds4

About 8-chloro-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]-2H-chromene-3-carboxylic acid;2H-chromene-3-carboxylic acid

8-chloro-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]-2H-chromene-3-carboxylic acid;2H-chromene-3-carboxylic acid (PubChem CID 162035157) has the molecular formula C28H17ClF6O7 and a molecular weight of 614.88 g/mol. Its IUPAC name is 8-chloro-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]-2H-chromene-3-carboxylic acid;2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]-2H-chromene-3-carboxylic acid;2H-chromene-3-carboxylic acid
PubChem CID162035157
Molecular FormulaC28H17ClF6O7
Molecular Weight614.88 g/mol
Exact Mass614.06
IUPAC Name8-chloro-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]-2H-chromene-3-carboxylic acid;2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2cc(Oc3ccc(C(F)(F)F)cc3)cc(Cl)c2OC1C(F)(F)F.O=C(O)C1=Cc2ccccc2OC1
InChIInChI=1S/C18H9ClF6O4.C10H8O3/c19-13-7-11(28-10-3-1-9(2-4-10)17(20,21)22)5-8-6-12(16(26)27)15(18(23,24)25)29-14(8)13;11-10(12)8-5-7-3-1-2-4-9(7)13-6-8/h1-7,15H,(H,26,27);1-5H,6H2,(H,11,12)
InChIKeyYWNWUEOLPSNLTH-UHFFFAOYSA-N
XLogP7.49
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.88
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]-2H-chromene-3-carboxylic acid;2H-chromene-3-carboxylic acid?
The IUPAC name of 8-chloro-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]-2H-chromene-3-carboxylic acid;2H-chromene-3-carboxylic acid (CID 162035157) is 8-chloro-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]-2H-chromene-3-carboxylic acid;2H-chromene-3-carboxylic acid.
What is the SMILES notation for 8-chloro-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]-2H-chromene-3-carboxylic acid;2H-chromene-3-carboxylic acid?
The canonical SMILES for 8-chloro-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]-2H-chromene-3-carboxylic acid;2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2cc(Oc3ccc(C(F)(F)F)cc3)cc(Cl)c2OC1C(F)(F)F.O=C(O)C1=Cc2ccccc2OC1.
What is the InChIKey of 8-chloro-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]-2H-chromene-3-carboxylic acid;2H-chromene-3-carboxylic acid?
The InChIKey is YWNWUEOLPSNLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClF6O4.C10H8O3/c19-13-7-11(28-10-3-1-9(2-4-10)17(20,21)22)5-8-6-12(16(26)27)15(18(23,24)25)29-14(8)13;11-10(12)8-5-7-3-1-2-4-9(7)13-6-8/h1-7,15H,(H,26,27);1-5H,6H2,(H,11,12).
What are the key properties of 8-chloro-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]-2H-chromene-3-carboxylic acid;2H-chromene-3-carboxylic acid?
8-chloro-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]-2H-chromene-3-carboxylic acid;2H-chromene-3-carboxylic acid has a molecular weight of 614.88 g/mol, XLogP of 7.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]-2H-chromene-3-carboxylic acid;2H-chromene-3-carboxylic acid is sourced from PubChem (CID 162035157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).