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

C29H20F3NO5S — CID 59241446

IUPAC4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione
SMILESCOc1cccc(-n2c(-c3ccccc3)c(C)c3oc(=O)c(Sc4ccc(C(F)(F)F)cc4)c(O)c3c2=O)c1
InChIInChI=1S/C29H20F3NO5S/c1-16-23(17-7-4-3-5-8-17)33(19-9-6-10-20(15-19)37-2)27(35)22-24(34)26(28(36)38-25(16)22)39-21-13-11-18(12-14-21)29(30,31)32/h3-15,34H,1-2H3
InChIKeyDUVBDVTZUKPIKK-UHFFFAOYSA-N
MW551.54 g/mol
LogP6.80
Rot. Bonds5

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

4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione (PubChem CID 59241446) has the molecular formula C29H20F3NO5S and a molecular weight of 551.54 g/mol. Its IUPAC name is 4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

Compound Name4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione
PubChem CID59241446
Molecular FormulaC29H20F3NO5S
Molecular Weight551.54 g/mol
Exact Mass551.10
IUPAC Name4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione
SMILESCOc1cccc(-n2c(-c3ccccc3)c(C)c3oc(=O)c(Sc4ccc(C(F)(F)F)cc4)c(O)c3c2=O)c1
InChIInChI=1S/C29H20F3NO5S/c1-16-23(17-7-4-3-5-8-17)33(19-9-6-10-20(15-19)37-2)27(35)22-24(34)26(28(36)38-25(16)22)39-21-13-11-18(12-14-21)29(30,31)32/h3-15,34H,1-2H3
InChIKeyDUVBDVTZUKPIKK-UHFFFAOYSA-N
XLogP6.80
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.54
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione?
The IUPAC name of 4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione (CID 59241446) is 4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione.
What is the SMILES notation for 4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione?
The canonical SMILES for 4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione is COc1cccc(-n2c(-c3ccccc3)c(C)c3oc(=O)c(Sc4ccc(C(F)(F)F)cc4)c(O)c3c2=O)c1.
What is the InChIKey of 4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione?
The InChIKey is DUVBDVTZUKPIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F3NO5S/c1-16-23(17-7-4-3-5-8-17)33(19-9-6-10-20(15-19)37-2)27(35)22-24(34)26(28(36)38-25(16)22)39-21-13-11-18(12-14-21)29(30,31)32/h3-15,34H,1-2H3.
What are the key properties of 4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione?
4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 551.54 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(3-methoxyphenyl)-8-methyl-7-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 59241446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).