N-(11-iodo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide

C22H24INO6 — CID 177117971

About N-(11-iodo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide

N-(11-iodo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide (PubChem CID 177117971) has the molecular formula C22H24INO6 and a molecular weight of 525.34 g/mol. Its IUPAC name is N-(11-iodo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide.

Molecular Properties

• Compound Name: N-(11-iodo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
• PubChem CID: 177117971
• Molecular Formula: C22H24INO6
• Molecular Weight: 525.34 g/mol
• Exact Mass: 525.06
• IUPAC Name: N-(11-iodo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1cc(I)c(OC)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C22H24INO6/c1-11(25)24-16-7-6-12-8-18(27-2)21(29-4)22(30-5)19(12)14-9-15(23)20(28-3)17(26)10-13(14)16/h8-10,16H,6-7H2,1-5H3,(H,24,25)
• InChIKey: SHJVHQWMUVHQHU-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.34
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
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 N-(11-iodo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?

The IUPAC name of N-(11-iodo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide (CID 177117971) is N-(11-iodo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide.

What is the SMILES notation for N-(11-iodo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?

The canonical SMILES for N-(11-iodo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide is COc1cc2c(c(OC)c1OC)-c1cc(I)c(OC)c(=O)cc1C(NC(C)=O)CC2.

What is the InChIKey of N-(11-iodo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?

The InChIKey is SHJVHQWMUVHQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24INO6/c1-11(25)24-16-7-6-12-8-18(27-2)21(29-4)22(30-5)19(12)14-9-15(23)20(28-3)17(26)10-13(14)16/h8-10,16H,6-7H2,1-5H3,(H,24,25).

What are the key properties of N-(11-iodo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide?

N-(11-iodo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide has a molecular weight of 525.34 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(11-iodo-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide is sourced from PubChem (CID 177117971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).