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

C29H20FNO6S — CID 54749007

IUPAC3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[4-(oxiran-2-ylmethoxy)phenyl]-7-phenylpyrano[3,2-c]pyridine-2,5-dione
SMILESO=c1oc2cc(-c3ccccc3)n(-c3ccc(OCC4CO4)cc3)c(=O)c2c(O)c1Sc1cccc(F)c1
InChIInChI=1S/C29H20FNO6S/c30-18-7-4-8-22(13-18)38-27-26(32)25-24(37-29(27)34)14-23(17-5-2-1-3-6-17)31(28(25)33)19-9-11-20(12-10-19)35-15-21-16-36-21/h1-14,21,32H,15-16H2
InChIKeyDBLUZTWULLYZJP-UHFFFAOYSA-N
MW529.55 g/mol
LogP5.38
Rot. Bonds7

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

3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[4-(oxiran-2-ylmethoxy)phenyl]-7-phenylpyrano[3,2-c]pyridine-2,5-dione (PubChem CID 54749007) has the molecular formula C29H20FNO6S and a molecular weight of 529.55 g/mol. Its IUPAC name is 3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[4-(oxiran-2-ylmethoxy)phenyl]-7-phenylpyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

Compound Name3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[4-(oxiran-2-ylmethoxy)phenyl]-7-phenylpyrano[3,2-c]pyridine-2,5-dione
PubChem CID54749007
Molecular FormulaC29H20FNO6S
Molecular Weight529.55 g/mol
Exact Mass529.10
IUPAC Name3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[4-(oxiran-2-ylmethoxy)phenyl]-7-phenylpyrano[3,2-c]pyridine-2,5-dione
SMILESO=c1oc2cc(-c3ccccc3)n(-c3ccc(OCC4CO4)cc3)c(=O)c2c(O)c1Sc1cccc(F)c1
InChIInChI=1S/C29H20FNO6S/c30-18-7-4-8-22(13-18)38-27-26(32)25-24(37-29(27)34)14-23(17-5-2-1-3-6-17)31(28(25)33)19-9-11-20(12-10-19)35-15-21-16-36-21/h1-14,21,32H,15-16H2
InChIKeyDBLUZTWULLYZJP-UHFFFAOYSA-N
XLogP5.38
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[4-(oxiran-2-ylmethoxy)phenyl]-7-phenylpyrano[3,2-c]pyridine-2,5-dione?
The IUPAC name of 3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[4-(oxiran-2-ylmethoxy)phenyl]-7-phenylpyrano[3,2-c]pyridine-2,5-dione (CID 54749007) is 3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[4-(oxiran-2-ylmethoxy)phenyl]-7-phenylpyrano[3,2-c]pyridine-2,5-dione.
What is the SMILES notation for 3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[4-(oxiran-2-ylmethoxy)phenyl]-7-phenylpyrano[3,2-c]pyridine-2,5-dione?
The canonical SMILES for 3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[4-(oxiran-2-ylmethoxy)phenyl]-7-phenylpyrano[3,2-c]pyridine-2,5-dione is O=c1oc2cc(-c3ccccc3)n(-c3ccc(OCC4CO4)cc3)c(=O)c2c(O)c1Sc1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[4-(oxiran-2-ylmethoxy)phenyl]-7-phenylpyrano[3,2-c]pyridine-2,5-dione?
The InChIKey is DBLUZTWULLYZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FNO6S/c30-18-7-4-8-22(13-18)38-27-26(32)25-24(37-29(27)34)14-23(17-5-2-1-3-6-17)31(28(25)33)19-9-11-20(12-10-19)35-15-21-16-36-21/h1-14,21,32H,15-16H2.
What are the key properties of 3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[4-(oxiran-2-ylmethoxy)phenyl]-7-phenylpyrano[3,2-c]pyridine-2,5-dione?
3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[4-(oxiran-2-ylmethoxy)phenyl]-7-phenylpyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 529.55 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-[4-(oxiran-2-ylmethoxy)phenyl]-7-phenylpyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 54749007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).