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

C29H27I2N3O5 — CID 126297147

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

methyl 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (PubChem CID 126297147) has the molecular formula C29H27I2N3O5 and a molecular weight of 751.36 g/mol. Its IUPAC name is methyl 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• PubChem CID: 126297147
• Molecular Formula: C29H27I2N3O5
• Molecular Weight: 751.36 g/mol
• Exact Mass: 751.00
• IUPAC Name: methyl 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• SMILES: COC(=O)COc1c(I)cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1I
• InChI: InChI=1S/C29H27I2N3O5/c1-16(2)20-13-21(17(3)10-25(20)37-4)28-33-24-9-7-6-8-19(24)29(36)34(28)32-14-18-11-22(30)27(23(31)12-18)39-15-26(35)38-5/h6-14,16H,15H2,1-5H3
• InChIKey: OCHZBVGRBQTSKY-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.36
LogP ≤ 5	6.15
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 methyl 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

The IUPAC name of methyl 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (CID 126297147) is methyl 2-[2,6-diiodo-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-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

The canonical SMILES for methyl 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate is COC(=O)COc1c(I)cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1I.

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

The InChIKey is OCHZBVGRBQTSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27I2N3O5/c1-16(2)20-13-21(17(3)10-25(20)37-4)28-33-24-9-7-6-8-19(24)29(36)34(28)32-14-18-11-22(30)27(23(31)12-18)39-15-26(35)38-5/h6-14,16H,15H2,1-5H3.

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

methyl 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate has a molecular weight of 751.36 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126297147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).