6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-propylquinazolin-4-one

C27H24BrClIN3O3 — CID 126337272

About 6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-propylquinazolin-4-one

6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126337272) has the molecular formula C27H24BrClIN3O3 and a molecular weight of 680.77 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-propylquinazolin-4-one
• PubChem CID: 126337272
• Molecular Formula: C27H24BrClIN3O3
• Molecular Weight: 680.77 g/mol
• Exact Mass: 678.97
• IUPAC Name: 6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-propylquinazolin-4-one
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2ccc(Cl)cc2)c(OCC)c1
• InChI: InChI=1S/C27H24BrClIN3O3/c1-3-5-25-32-23-11-8-19(28)14-21(23)27(34)33(25)31-15-18-12-22(30)26(24(13-18)35-4-2)36-16-17-6-9-20(29)10-7-17/h6-15H,3-5,16H2,1-2H3
• InChIKey: FAQUEYKZOZIXHE-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.77
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-propylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-propylquinazolin-4-one (CID 126337272) is 6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-propylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-propylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2ccc(Cl)cc2)c(OCC)c1.

What is the InChIKey of 6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-propylquinazolin-4-one?

The InChIKey is FAQUEYKZOZIXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrClIN3O3/c1-3-5-25-32-23-11-8-19(28)14-21(23)27(34)33(25)31-15-18-12-22(30)26(24(13-18)35-4-2)36-16-17-6-9-20(29)10-7-17/h6-15H,3-5,16H2,1-2H3.

What are the key properties of 6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-propylquinazolin-4-one?

6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 680.77 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126337272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).