2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide

C37H37IN4O5 — CID 126294397

About 2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide

2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126294397) has the molecular formula C37H37IN4O5 and a molecular weight of 744.63 g/mol. Its IUPAC name is 2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126294397
• Molecular Formula: C37H37IN4O5
• Molecular Weight: 744.63 g/mol
• Exact Mass: 744.18
• IUPAC Name: 2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
• SMILES: CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc(I)c1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C37H37IN4O5/c1-7-46-33-18-25(17-29(38)35(33)47-21-34(43)40-30-14-10-8-12-23(30)4)20-39-42-36(41-31-15-11-9-13-26(31)37(42)44)28-19-27(22(2)3)32(45-6)16-24(28)5/h8-20,22H,7,21H2,1-6H3,(H,40,43)
• InChIKey: FEUQNWUULSKVNI-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 104.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.63
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126294397) is 2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide is CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc(I)c1OCC(=O)Nc1ccccc1C.

What is the InChIKey of 2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide?

The InChIKey is FEUQNWUULSKVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37IN4O5/c1-7-46-33-18-25(17-29(38)35(33)47-21-34(43)40-30-14-10-8-12-23(30)4)20-39-42-36(41-31-15-11-9-13-26(31)37(42)44)28-19-27(22(2)3)32(45-6)16-24(28)5/h8-20,22H,7,21H2,1-6H3,(H,40,43).

What are the key properties of 2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide?

2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 744.63 g/mol, XLogP of 7.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126294397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).