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

C32H34ClN3O5 — CID 126314424

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

propan-2-yl 2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (PubChem CID 126314424) has the molecular formula C32H34ClN3O5 and a molecular weight of 576.09 g/mol. Its IUPAC name is propan-2-yl 2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• PubChem CID: 126314424
• Molecular Formula: C32H34ClN3O5
• Molecular Weight: 576.09 g/mol
• Exact Mass: 575.22
• IUPAC Name: propan-2-yl 2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)ccc2OCC(=O)OC(C)C)cc1C(C)C
• InChI: InChI=1S/C32H34ClN3O5/c1-7-39-29-14-21(6)26(16-25(29)19(2)3)31-35-27-11-9-8-10-24(27)32(38)36(31)34-17-22-15-23(33)12-13-28(22)40-18-30(37)41-20(4)5/h8-17,19-20H,7,18H2,1-6H3
• InChIKey: WSTHWOOUKNITBJ-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.09
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

The IUPAC name of propan-2-yl 2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (CID 126314424) is propan-2-yl 2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

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

The canonical SMILES for propan-2-yl 2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)ccc2OCC(=O)OC(C)C)cc1C(C)C.

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

The InChIKey is WSTHWOOUKNITBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O5/c1-7-39-29-14-21(6)26(16-25(29)19(2)3)31-35-27-11-9-8-10-24(27)32(38)36(31)34-17-22-15-23(33)12-13-28(22)40-18-30(37)41-20(4)5/h8-17,19-20H,7,18H2,1-6H3.

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

propan-2-yl 2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate has a molecular weight of 576.09 g/mol, XLogP of 6.76, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126314424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).