4-hydroxy-8-methyl-6,7-diphenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione

C28H18F3NO4S — CID 59240836

IUPAC4-hydroxy-8-methyl-6,7-diphenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione
SMILESCc1c(-c2ccccc2)n(-c2ccccc2)c(=O)c2c(O)c(Sc3cccc(C(F)(F)F)c3)c(=O)oc12
InChIInChI=1S/C28H18F3NO4S/c1-16-22(17-9-4-2-5-10-17)32(19-12-6-3-7-13-19)26(34)21-23(33)25(27(35)36-24(16)21)37-20-14-8-11-18(15-20)28(29,30)31/h2-15,33H,1H3
InChIKeyWODQLZHBGDZENK-UHFFFAOYSA-N
MW521.52 g/mol
LogP6.79
Rot. Bonds4

About 4-hydroxy-8-methyl-6,7-diphenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione

4-hydroxy-8-methyl-6,7-diphenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione (PubChem CID 59240836) has the molecular formula C28H18F3NO4S and a molecular weight of 521.52 g/mol. Its IUPAC name is 4-hydroxy-8-methyl-6,7-diphenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

Compound Name4-hydroxy-8-methyl-6,7-diphenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione
PubChem CID59240836
Molecular FormulaC28H18F3NO4S
Molecular Weight521.52 g/mol
Exact Mass521.09
IUPAC Name4-hydroxy-8-methyl-6,7-diphenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione
SMILESCc1c(-c2ccccc2)n(-c2ccccc2)c(=O)c2c(O)c(Sc3cccc(C(F)(F)F)c3)c(=O)oc12
InChIInChI=1S/C28H18F3NO4S/c1-16-22(17-9-4-2-5-10-17)32(19-12-6-3-7-13-19)26(34)21-23(33)25(27(35)36-24(16)21)37-20-14-8-11-18(15-20)28(29,30)31/h2-15,33H,1H3
InChIKeyWODQLZHBGDZENK-UHFFFAOYSA-N
XLogP6.79
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.52
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-8-methyl-6,7-diphenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione?
The IUPAC name of 4-hydroxy-8-methyl-6,7-diphenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione (CID 59240836) is 4-hydroxy-8-methyl-6,7-diphenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione.
What is the SMILES notation for 4-hydroxy-8-methyl-6,7-diphenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione?
The canonical SMILES for 4-hydroxy-8-methyl-6,7-diphenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione is Cc1c(-c2ccccc2)n(-c2ccccc2)c(=O)c2c(O)c(Sc3cccc(C(F)(F)F)c3)c(=O)oc12.
What is the InChIKey of 4-hydroxy-8-methyl-6,7-diphenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione?
The InChIKey is WODQLZHBGDZENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3NO4S/c1-16-22(17-9-4-2-5-10-17)32(19-12-6-3-7-13-19)26(34)21-23(33)25(27(35)36-24(16)21)37-20-14-8-11-18(15-20)28(29,30)31/h2-15,33H,1H3.
What are the key properties of 4-hydroxy-8-methyl-6,7-diphenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione?
4-hydroxy-8-methyl-6,7-diphenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 521.52 g/mol, XLogP of 6.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-8-methyl-6,7-diphenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 59240836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).