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

C27H23FINO4 — CID 158684353

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

4-[(2-fluoro-4-iodophenyl)methyl]-3,6,7-trimethyl-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione (PubChem CID 158684353) has the molecular formula C27H23FINO4 and a molecular weight of 571.39 g/mol. Its IUPAC name is 4-[(2-fluoro-4-iodophenyl)methyl]-3,6,7-trimethyl-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

• Compound Name: 4-[(2-fluoro-4-iodophenyl)methyl]-3,6,7-trimethyl-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione
• PubChem CID: 158684353
• Molecular Formula: C27H23FINO4
• Molecular Weight: 571.39 g/mol
• Exact Mass: 571.07
• IUPAC Name: 4-[(2-fluoro-4-iodophenyl)methyl]-3,6,7-trimethyl-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione
• SMILES: CC(=O)Cc1cccc(-c2c(C)n(C)c(=O)c3c(Cc4ccc(I)cc4F)c(C)c(=O)oc23)c1
• InChI: InChI=1S/C27H23FINO4/c1-14(31)10-17-6-5-7-19(11-17)23-16(3)30(4)26(32)24-21(15(2)27(33)34-25(23)24)12-18-8-9-20(29)13-22(18)28/h5-9,11,13H,10,12H2,1-4H3
• InChIKey: IFNRSQQOBHFXCG-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 69.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.39
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione?

The IUPAC name of 4-[(2-fluoro-4-iodophenyl)methyl]-3,6,7-trimethyl-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione (CID 158684353) is 4-[(2-fluoro-4-iodophenyl)methyl]-3,6,7-trimethyl-8-[3-(2-oxopropyl)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-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione?

The canonical SMILES for 4-[(2-fluoro-4-iodophenyl)methyl]-3,6,7-trimethyl-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione is CC(=O)Cc1cccc(-c2c(C)n(C)c(=O)c3c(Cc4ccc(I)cc4F)c(C)c(=O)oc23)c1.

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

The InChIKey is IFNRSQQOBHFXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FINO4/c1-14(31)10-17-6-5-7-19(11-17)23-16(3)30(4)26(32)24-21(15(2)27(33)34-25(23)24)12-18-8-9-20(29)13-22(18)28/h5-9,11,13H,10,12H2,1-4H3.

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

4-[(2-fluoro-4-iodophenyl)methyl]-3,6,7-trimethyl-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 571.39 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-fluoro-4-iodophenyl)methyl]-3,6,7-trimethyl-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 158684353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).