methyl (2S)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate

C32H34IN3O6 — CID 126314605

About methyl (2S)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate

methyl (2S)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate (PubChem CID 126314605) has the molecular formula C32H34IN3O6 and a molecular weight of 683.54 g/mol. Its IUPAC name is methyl (2S)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate
• PubChem CID: 126314605
• Molecular Formula: C32H34IN3O6
• Molecular Weight: 683.54 g/mol
• Exact Mass: 683.15
• IUPAC Name: methyl (2S)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(O[C@@H](C)C(=O)OC)c(OC)c2)cc1C(C)C
• InChI: InChI=1S/C32H34IN3O6/c1-8-41-27-13-19(4)24(16-23(27)18(2)3)30-35-26-12-10-9-11-22(26)31(37)36(30)34-17-21-14-25(33)29(28(15-21)39-6)42-20(5)32(38)40-7/h9-18,20H,8H2,1-7H3/t20-/m0/s1
• InChIKey: YLFOTLWXMWUNIS-FQEVSTJZSA-N
• XLogP: 6.33
• TPSA: 101.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.54
LogP ≤ 5	6.33
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 (2S)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate?

The IUPAC name of methyl (2S)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate (CID 126314605) is methyl (2S)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate.

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

The canonical SMILES for methyl (2S)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(O[C@@H](C)C(=O)OC)c(OC)c2)cc1C(C)C.

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

The InChIKey is YLFOTLWXMWUNIS-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H34IN3O6/c1-8-41-27-13-19(4)24(16-23(27)18(2)3)30-35-26-12-10-9-11-22(26)31(37)36(30)34-17-21-14-25(33)29(28(15-21)39-6)42-20(5)32(38)40-7/h9-18,20H,8H2,1-7H3/t20-/m0/s1.

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

methyl (2S)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate has a molecular weight of 683.54 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate is sourced from PubChem (CID 126314605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).