2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide

C27H22IN3O2 — CID 70829987

About 2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide

2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide (PubChem CID 70829987) has the molecular formula C27H22IN3O2 and a molecular weight of 547.40 g/mol. Its IUPAC name is 2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide
• PubChem CID: 70829987
• Molecular Formula: C27H22IN3O2
• Molecular Weight: 547.40 g/mol
• Exact Mass: 547.08
• IUPAC Name: 2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide
• SMILES: COc1ccc2c(c1)CCc1nc(NC(=O)Cc3ccc(I)cc3)c(-c3ccccc3)nc1-2
• InChI: InChI=1S/C27H22IN3O2/c1-33-21-12-13-22-19(16-21)9-14-23-26(22)31-25(18-5-3-2-4-6-18)27(29-23)30-24(32)15-17-7-10-20(28)11-8-17/h2-8,10-13,16H,9,14-15H2,1H3,(H,29,30,32)
• InChIKey: VXNBOPIOQDLWHJ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.40
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide?

The IUPAC name of 2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide (CID 70829987) is 2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide.

What is the SMILES notation for 2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide?

The canonical SMILES for 2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide is COc1ccc2c(c1)CCc1nc(NC(=O)Cc3ccc(I)cc3)c(-c3ccccc3)nc1-2.

What is the InChIKey of 2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide?

The InChIKey is VXNBOPIOQDLWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22IN3O2/c1-33-21-12-13-22-19(16-21)9-14-23-26(22)31-25(18-5-3-2-4-6-18)27(29-23)30-24(32)15-17-7-10-20(28)11-8-17/h2-8,10-13,16H,9,14-15H2,1H3,(H,29,30,32).

What are the key properties of 2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide?

2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide has a molecular weight of 547.40 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-iodophenyl)-N-(8-methoxy-2-phenyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)acetamide is sourced from PubChem (CID 70829987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).