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

C34H36N4O3 — CID 126313360

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

2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126313360) has the molecular formula C34H36N4O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126313360
• Molecular Formula: C34H36N4O3
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.28
• IUPAC Name: 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(-c3cccc(OC)c3)c2C)cc1C(C)C
• InChI: InChI=1S/C34H36N4O3/c1-8-41-32-16-22(4)30(19-29(32)21(2)3)33-36-31-15-10-9-14-28(31)34(39)38(33)35-20-25-17-23(5)37(24(25)6)26-12-11-13-27(18-26)40-7/h9-21H,8H2,1-7H3
• InChIKey: ROYSFFPQZJZQJL-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 70.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126313360) is 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(3-methoxyphenyl)-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-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(-c3cccc(OC)c3)c2C)cc1C(C)C.

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

The InChIKey is ROYSFFPQZJZQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O3/c1-8-41-32-16-22(4)30(19-29(32)21(2)3)33-36-31-15-10-9-14-28(31)34(39)38(33)35-20-25-17-23(5)37(24(25)6)26-12-11-13-27(18-26)40-7/h9-21H,8H2,1-7H3.

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

2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 548.69 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126313360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).