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

C31H32IN3O6 — CID 126303580

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

methyl 2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (PubChem CID 126303580) has the molecular formula C31H32IN3O6 and a molecular weight of 669.52 g/mol. Its IUPAC name is methyl 2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• PubChem CID: 126303580
• Molecular Formula: C31H32IN3O6
• Molecular Weight: 669.52 g/mol
• Exact Mass: 669.13
• IUPAC Name: methyl 2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• SMILES: CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc(I)c1OCC(=O)OC
• InChI: InChI=1S/C31H32IN3O6/c1-7-40-27-14-20(13-24(32)29(27)41-17-28(36)39-6)16-33-35-30(34-25-11-9-8-10-21(25)31(35)37)23-15-22(18(2)3)26(38-5)12-19(23)4/h8-16,18H,7,17H2,1-6H3
• InChIKey: KOKGOFNMVVMSJN-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 101.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.52
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of methyl 2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (CID 126303580) is methyl 2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

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

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

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

The InChIKey is KOKGOFNMVVMSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32IN3O6/c1-7-40-27-14-20(13-24(32)29(27)41-17-28(36)39-6)16-33-35-30(34-25-11-9-8-10-21(25)31(35)37)23-15-22(18(2)3)26(38-5)12-19(23)4/h8-16,18H,7,17H2,1-6H3.

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

methyl 2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate has a molecular weight of 669.52 g/mol, XLogP of 5.94, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-ethoxy-6-iodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126303580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).