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

C34H30I2N4O4 — CID 126311931

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

2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide (PubChem CID 126311931) has the molecular formula C34H30I2N4O4 and a molecular weight of 812.45 g/mol. Its IUPAC name is 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide
• PubChem CID: 126311931
• Molecular Formula: C34H30I2N4O4
• Molecular Weight: 812.45 g/mol
• Exact Mass: 812.04
• IUPAC Name: 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(OCC(=O)Nc3ccccc3)c(I)c2)cc1C(C)C
• InChI: InChI=1S/C34H30I2N4O4/c1-20(2)25-17-26(21(3)14-30(25)43-4)33-39-29-13-9-8-12-24(29)34(42)40(33)37-18-22-15-27(35)32(28(36)16-22)44-19-31(41)38-23-10-6-5-7-11-23/h5-18,20H,19H2,1-4H3,(H,38,41)
• InChIKey: OBQRUTJTTGEYID-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.45
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide (CID 126311931) is 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(OCC(=O)Nc3ccccc3)c(I)c2)cc1C(C)C.

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

The InChIKey is OBQRUTJTTGEYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30I2N4O4/c1-20(2)25-17-26(21(3)14-30(25)43-4)33-39-29-13-9-8-12-24(29)34(42)40(33)37-18-22-15-27(35)32(28(36)16-22)44-19-31(41)38-23-10-6-5-7-11-23/h5-18,20H,19H2,1-4H3,(H,38,41).

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

2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide has a molecular weight of 812.45 g/mol, XLogP of 7.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-diiodo-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126311931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).