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

C29H27FINO5 — CID 157392480

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

4-[(2-fluoro-4-iodophenyl)methyl]-6-(2-methoxyethyl)-3,7-dimethyl-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione (PubChem CID 157392480) has the molecular formula C29H27FINO5 and a molecular weight of 615.44 g/mol. Its IUPAC name is 4-[(2-fluoro-4-iodophenyl)methyl]-6-(2-methoxyethyl)-3,7-dimethyl-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

• Compound Name: 4-[(2-fluoro-4-iodophenyl)methyl]-6-(2-methoxyethyl)-3,7-dimethyl-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione
• PubChem CID: 157392480
• Molecular Formula: C29H27FINO5
• Molecular Weight: 615.44 g/mol
• Exact Mass: 615.09
• IUPAC Name: 4-[(2-fluoro-4-iodophenyl)methyl]-6-(2-methoxyethyl)-3,7-dimethyl-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione
• SMILES: COCCn1c(C)c(-c2cccc(CC(C)=O)c2)c2oc(=O)c(C)c(Cc3ccc(I)cc3F)c2c1=O
• InChI: InChI=1S/C29H27FINO5/c1-16(33)12-19-6-5-7-21(13-19)25-18(3)32(10-11-36-4)28(34)26-23(17(2)29(35)37-27(25)26)14-20-8-9-22(31)15-24(20)30/h5-9,13,15H,10-12,14H2,1-4H3
• InChIKey: DNQVYZLWYNUBJK-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 78.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.44
LogP ≤ 5	5.35
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]-6-(2-methoxyethyl)-3,7-dimethyl-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione?

The IUPAC name of 4-[(2-fluoro-4-iodophenyl)methyl]-6-(2-methoxyethyl)-3,7-dimethyl-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione (CID 157392480) is 4-[(2-fluoro-4-iodophenyl)methyl]-6-(2-methoxyethyl)-3,7-dimethyl-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]-6-(2-methoxyethyl)-3,7-dimethyl-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione?

The canonical SMILES for 4-[(2-fluoro-4-iodophenyl)methyl]-6-(2-methoxyethyl)-3,7-dimethyl-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione is COCCn1c(C)c(-c2cccc(CC(C)=O)c2)c2oc(=O)c(C)c(Cc3ccc(I)cc3F)c2c1=O.

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

The InChIKey is DNQVYZLWYNUBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FINO5/c1-16(33)12-19-6-5-7-21(13-19)25-18(3)32(10-11-36-4)28(34)26-23(17(2)29(35)37-27(25)26)14-20-8-9-22(31)15-24(20)30/h5-9,13,15H,10-12,14H2,1-4H3.

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

4-[(2-fluoro-4-iodophenyl)methyl]-6-(2-methoxyethyl)-3,7-dimethyl-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 615.44 g/mol, XLogP of 5.35, 8 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]-6-(2-methoxyethyl)-3,7-dimethyl-8-[3-(2-oxopropyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 157392480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).