3-[[4-(2,2-dimethylpropoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C32H36IN3O4 — CID 126296619

About 3-[[4-(2,2-dimethylpropoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[4-(2,2-dimethylpropoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126296619) has the molecular formula C32H36IN3O4 and a molecular weight of 653.56 g/mol. Its IUPAC name is 3-[[4-(2,2-dimethylpropoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-(2,2-dimethylpropoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126296619
• Molecular Formula: C32H36IN3O4
• Molecular Weight: 653.56 g/mol
• Exact Mass: 653.18
• IUPAC Name: 3-[[4-(2,2-dimethylpropoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(OCC(C)(C)C)c(OC)c2)cc1C(C)C
• InChI: InChI=1S/C32H36IN3O4/c1-19(2)23-16-24(20(3)13-27(23)38-7)30-35-26-12-10-9-11-22(26)31(37)36(30)34-17-21-14-25(33)29(28(15-21)39-8)40-18-32(4,5)6/h9-17,19H,18H2,1-8H3
• InChIKey: TUTBJUMVTDHKLZ-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.56
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
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 3-[[4-(2,2-dimethylpropoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[4-(2,2-dimethylpropoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126296619) is 3-[[4-(2,2-dimethylpropoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[[4-(2,2-dimethylpropoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[4-(2,2-dimethylpropoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(OCC(C)(C)C)c(OC)c2)cc1C(C)C.

What is the InChIKey of 3-[[4-(2,2-dimethylpropoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is TUTBJUMVTDHKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36IN3O4/c1-19(2)23-16-24(20(3)13-27(23)38-7)30-35-26-12-10-9-11-22(26)31(37)36(30)34-17-21-14-25(33)29(28(15-21)39-8)40-18-32(4,5)6/h9-17,19H,18H2,1-8H3.

What are the key properties of 3-[[4-(2,2-dimethylpropoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[[4-(2,2-dimethylpropoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 653.56 g/mol, XLogP of 7.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,2-dimethylpropoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126296619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).