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

C31H32IN3O5 — CID 126306681

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

ethyl 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetate (PubChem CID 126306681) has the molecular formula C31H32IN3O5 and a molecular weight of 653.52 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetate
• PubChem CID: 126306681
• Molecular Formula: C31H32IN3O5
• Molecular Weight: 653.52 g/mol
• Exact Mass: 653.14
• IUPAC Name: ethyl 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)cc1I
• InChI: InChI=1S/C31H32IN3O5/c1-6-38-28-14-20(5)24(16-23(28)19(3)4)30-34-26-11-9-8-10-22(26)31(37)35(30)33-17-21-12-13-27(25(32)15-21)40-18-29(36)39-7-2/h8-17,19H,6-7,18H2,1-5H3
• InChIKey: ZLQBFAXOYBWXLP-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.52
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 ethyl 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetate?

The IUPAC name of ethyl 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetate (CID 126306681) is ethyl 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetate.

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

The canonical SMILES for ethyl 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetate is CCOC(=O)COc1ccc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)cc1I.

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

The InChIKey is ZLQBFAXOYBWXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32IN3O5/c1-6-38-28-14-20(5)24(16-23(28)19(3)4)30-34-26-11-9-8-10-22(26)31(37)35(30)33-17-21-12-13-27(25(32)15-21)40-18-29(36)39-7-2/h8-17,19H,6-7,18H2,1-5H3.

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

ethyl 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetate has a molecular weight of 653.52 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetate is sourced from PubChem (CID 126306681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).