3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C32H36IN3O4 — CID 126307629

About 3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126307629) has the molecular formula C32H36IN3O4 and a molecular weight of 653.56 g/mol. Its IUPAC name is 3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126307629
• Molecular Formula: C32H36IN3O4
• Molecular Weight: 653.56 g/mol
• Exact Mass: 653.18
• IUPAC Name: 3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc(I)c1O[C@H](C)CC
• InChI: InChI=1S/C32H36IN3O4/c1-8-21(6)40-30-26(33)15-22(16-29(30)39-9-2)18-34-36-31(35-27-13-11-10-12-23(27)32(36)37)25-17-24(19(3)4)28(38-7)14-20(25)5/h10-19,21H,8-9H2,1-7H3/t21-/m1/s1
• InChIKey: CKMPSZQAARVDEY-OAQYLSRUSA-N
• XLogP: 7.57
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.56
LogP ≤ 5	7.57
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-[(2R)-butan-2-yl]oxy-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126307629) is 3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc(I)c1O[C@H](C)CC.

What is the InChIKey of 3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is CKMPSZQAARVDEY-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H36IN3O4/c1-8-21(6)40-30-26(33)15-22(16-29(30)39-9-2)18-34-36-31(35-27-13-11-10-12-23(27)32(36)37)25-17-24(19(3)4)28(38-7)14-20(25)5/h10-19,21H,8-9H2,1-7H3/t21-/m1/s1.

What are the key properties of 3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 653.56 g/mol, XLogP of 7.57, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-iodophenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126307629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).