4-[(2-fluoro-4-iodophenyl)methyl]-3,6,7-trimethyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione

C27H25FINO5S — CID 158350002

About 4-[(2-fluoro-4-iodophenyl)methyl]-3,6,7-trimethyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione

4-[(2-fluoro-4-iodophenyl)methyl]-3,6,7-trimethyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione (PubChem CID 158350002) has the molecular formula C27H25FINO5S and a molecular weight of 621.47 g/mol. Its IUPAC name is 4-[(2-fluoro-4-iodophenyl)methyl]-3,6,7-trimethyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

• Compound Name: 4-[(2-fluoro-4-iodophenyl)methyl]-3,6,7-trimethyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione
• PubChem CID: 158350002
• Molecular Formula: C27H25FINO5S
• Molecular Weight: 621.47 g/mol
• Exact Mass: 621.05
• IUPAC Name: 4-[(2-fluoro-4-iodophenyl)methyl]-3,6,7-trimethyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione
• SMILES: Cc1c(CS(C)(=O)=O)cccc1-c1c(C)n(C)c(=O)c2c(Cc3ccc(I)cc3F)c(C)c(=O)oc12
• InChI: InChI=1S/C27H25FINO5S/c1-14-18(13-36(5,33)34)7-6-8-20(14)23-16(3)30(4)26(31)24-21(15(2)27(32)35-25(23)24)11-17-9-10-19(29)12-22(17)28/h6-10,12H,11,13H2,1-5H3
• InChIKey: HIDUWQSFEJCZDS-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 86.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.47
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-4-iodophenyl)methyl]-3,6,7-trimethyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione?

The IUPAC name of 4-[(2-fluoro-4-iodophenyl)methyl]-3,6,7-trimethyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione (CID 158350002) is 4-[(2-fluoro-4-iodophenyl)methyl]-3,6,7-trimethyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione.

What is the SMILES notation for 4-[(2-fluoro-4-iodophenyl)methyl]-3,6,7-trimethyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione?

The canonical SMILES for 4-[(2-fluoro-4-iodophenyl)methyl]-3,6,7-trimethyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione is Cc1c(CS(C)(=O)=O)cccc1-c1c(C)n(C)c(=O)c2c(Cc3ccc(I)cc3F)c(C)c(=O)oc12.

What is the InChIKey of 4-[(2-fluoro-4-iodophenyl)methyl]-3,6,7-trimethyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione?

The InChIKey is HIDUWQSFEJCZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FINO5S/c1-14-18(13-36(5,33)34)7-6-8-20(14)23-16(3)30(4)26(31)24-21(15(2)27(32)35-25(23)24)11-17-9-10-19(29)12-22(17)28/h6-10,12H,11,13H2,1-5H3.

What are the key properties of 4-[(2-fluoro-4-iodophenyl)methyl]-3,6,7-trimethyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione?

4-[(2-fluoro-4-iodophenyl)methyl]-3,6,7-trimethyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 621.47 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-fluoro-4-iodophenyl)methyl]-3,6,7-trimethyl-8-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 158350002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).