6-[3-(3,4-dihydroxybutoxy)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-phenylpyrano[3,2-c]pyridine-2,5-dione

C30H24FNO7S — CID 59240810

IUPAC6-[3-(3,4-dihydroxybutoxy)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-phenylpyrano[3,2-c]pyridine-2,5-dione
SMILESO=c1oc2cc(-c3ccccc3)n(-c3cccc(OCCC(O)CO)c3)c(=O)c2c(O)c1Sc1cccc(F)c1
InChIInChI=1S/C30H24FNO7S/c31-19-8-4-11-23(14-19)40-28-27(35)26-25(39-30(28)37)16-24(18-6-2-1-3-7-18)32(29(26)36)20-9-5-10-22(15-20)38-13-12-21(34)17-33/h1-11,14-16,21,33-35H,12-13,17H2
InChIKeyPQIKRYCLOFQVRY-UHFFFAOYSA-N
MW561.59 g/mol
LogP4.73
Rot. Bonds9

About 6-[3-(3,4-dihydroxybutoxy)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-phenylpyrano[3,2-c]pyridine-2,5-dione

6-[3-(3,4-dihydroxybutoxy)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-phenylpyrano[3,2-c]pyridine-2,5-dione (PubChem CID 59240810) has the molecular formula C30H24FNO7S and a molecular weight of 561.59 g/mol. Its IUPAC name is 6-[3-(3,4-dihydroxybutoxy)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-phenylpyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

Compound Name6-[3-(3,4-dihydroxybutoxy)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-phenylpyrano[3,2-c]pyridine-2,5-dione
PubChem CID59240810
Molecular FormulaC30H24FNO7S
Molecular Weight561.59 g/mol
Exact Mass561.13
IUPAC Name6-[3-(3,4-dihydroxybutoxy)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-phenylpyrano[3,2-c]pyridine-2,5-dione
SMILESO=c1oc2cc(-c3ccccc3)n(-c3cccc(OCCC(O)CO)c3)c(=O)c2c(O)c1Sc1cccc(F)c1
InChIInChI=1S/C30H24FNO7S/c31-19-8-4-11-23(14-19)40-28-27(35)26-25(39-30(28)37)16-24(18-6-2-1-3-7-18)32(29(26)36)20-9-5-10-22(15-20)38-13-12-21(34)17-33/h1-11,14-16,21,33-35H,12-13,17H2
InChIKeyPQIKRYCLOFQVRY-UHFFFAOYSA-N
XLogP4.73
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.59
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,4-dihydroxybutoxy)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-phenylpyrano[3,2-c]pyridine-2,5-dione?
The IUPAC name of 6-[3-(3,4-dihydroxybutoxy)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-phenylpyrano[3,2-c]pyridine-2,5-dione (CID 59240810) is 6-[3-(3,4-dihydroxybutoxy)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-phenylpyrano[3,2-c]pyridine-2,5-dione.
What is the SMILES notation for 6-[3-(3,4-dihydroxybutoxy)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-phenylpyrano[3,2-c]pyridine-2,5-dione?
The canonical SMILES for 6-[3-(3,4-dihydroxybutoxy)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-phenylpyrano[3,2-c]pyridine-2,5-dione is O=c1oc2cc(-c3ccccc3)n(-c3cccc(OCCC(O)CO)c3)c(=O)c2c(O)c1Sc1cccc(F)c1.
What is the InChIKey of 6-[3-(3,4-dihydroxybutoxy)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-phenylpyrano[3,2-c]pyridine-2,5-dione?
The InChIKey is PQIKRYCLOFQVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FNO7S/c31-19-8-4-11-23(14-19)40-28-27(35)26-25(39-30(28)37)16-24(18-6-2-1-3-7-18)32(29(26)36)20-9-5-10-22(15-20)38-13-12-21(34)17-33/h1-11,14-16,21,33-35H,12-13,17H2.
What are the key properties of 6-[3-(3,4-dihydroxybutoxy)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-phenylpyrano[3,2-c]pyridine-2,5-dione?
6-[3-(3,4-dihydroxybutoxy)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-phenylpyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 561.59 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,4-dihydroxybutoxy)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-phenylpyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 59240810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).