propan-2-yl 2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate

C38H42N4O5 — CID 126302111

About propan-2-yl 2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate

propan-2-yl 2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate (PubChem CID 126302111) has the molecular formula C38H42N4O5 and a molecular weight of 634.78 g/mol. Its IUPAC name is propan-2-yl 2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate
• PubChem CID: 126302111
• Molecular Formula: C38H42N4O5
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.32
• IUPAC Name: propan-2-yl 2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(-c3ccc(OCC(=O)OC(C)C)cc3)c2C)cc1C(C)C
• InChI: InChI=1S/C38H42N4O5/c1-9-45-35-18-25(6)33(20-32(35)23(2)3)37-40-34-13-11-10-12-31(34)38(44)42(37)39-21-28-19-26(7)41(27(28)8)29-14-16-30(17-15-29)46-22-36(43)47-24(4)5/h10-21,23-24H,9,22H2,1-8H3
• InChIKey: PPVTYLPKBTYHET-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 96.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 propan-2-yl 2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate?

The IUPAC name of propan-2-yl 2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate (CID 126302111) is propan-2-yl 2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate.

What is the SMILES notation for propan-2-yl 2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate?

The canonical SMILES for propan-2-yl 2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(-c3ccc(OCC(=O)OC(C)C)cc3)c2C)cc1C(C)C.

What is the InChIKey of propan-2-yl 2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate?

The InChIKey is PPVTYLPKBTYHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O5/c1-9-45-35-18-25(6)33(20-32(35)23(2)3)37-40-34-13-11-10-12-31(34)38(44)42(37)39-21-28-19-26(7)41(27(28)8)29-14-16-30(17-15-29)46-22-36(43)47-24(4)5/h10-21,23-24H,9,22H2,1-8H3.

What are the key properties of propan-2-yl 2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate?

propan-2-yl 2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate has a molecular weight of 634.78 g/mol, XLogP of 7.51, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[3-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetate is sourced from PubChem (CID 126302111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).