6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one

C23H14BrCl2I2N3O2 — CID 126289190

About 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126289190) has the molecular formula C23H14BrCl2I2N3O2 and a molecular weight of 769.00 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one
• PubChem CID: 126289190
• Molecular Formula: C23H14BrCl2I2N3O2
• Molecular Weight: 769.00 g/mol
• Exact Mass: 766.77
• IUPAC Name: 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one
• SMILES: Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2ccc(Cl)c(Cl)c2)c(I)c1
• InChI: InChI=1S/C23H14BrCl2I2N3O2/c1-12-30-21-5-3-15(24)9-16(21)23(32)31(12)29-10-14-7-19(27)22(20(28)8-14)33-11-13-2-4-17(25)18(26)6-13/h2-10H,11H2,1H3
• InChIKey: IGBLFTDIKYAMOS-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.00
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126289190) is 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2ccc(Cl)c(Cl)c2)c(I)c1.

What is the InChIKey of 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one?

The InChIKey is IGBLFTDIKYAMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrCl2I2N3O2/c1-12-30-21-5-3-15(24)9-16(21)23(32)31(12)29-10-14-7-19(27)22(20(28)8-14)33-11-13-2-4-17(25)18(26)6-13/h2-10H,11H2,1H3.

What are the key properties of 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one?

6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 769.00 g/mol, XLogP of 7.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126289190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).