2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one

C34H35IN4O2 — CID 126306134

About 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one

2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126306134) has the molecular formula C34H35IN4O2 and a molecular weight of 658.58 g/mol. Its IUPAC name is 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126306134
• Molecular Formula: C34H35IN4O2
• Molecular Weight: 658.58 g/mol
• Exact Mass: 658.18
• IUPAC Name: 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(-c3ccc(I)c(C)c3)c2C)cc1C(C)C
• InChI: InChI=1S/C34H35IN4O2/c1-8-41-32-16-21(4)29(18-28(32)20(2)3)33-37-31-12-10-9-11-27(31)34(40)39(33)36-19-25-17-23(6)38(24(25)7)26-13-14-30(35)22(5)15-26/h9-20H,8H2,1-7H3
• InChIKey: SYLIHNQPCHUWPC-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 61.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.58
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126306134) is 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(-c3ccc(I)c(C)c3)c2C)cc1C(C)C.

What is the InChIKey of 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The InChIKey is SYLIHNQPCHUWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35IN4O2/c1-8-41-32-16-21(4)29(18-28(32)20(2)3)33-37-31-12-10-9-11-27(31)34(40)39(33)36-19-25-17-23(6)38(24(25)7)26-13-14-30(35)22(5)15-26/h9-20H,8H2,1-7H3.

What are the key properties of 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 658.58 g/mol, XLogP of 8.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126306134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).