6-bromo-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one

C26H21BrCl2IN3O3 — CID 126313558

About 6-bromo-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one

6-bromo-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126313558) has the molecular formula C26H21BrCl2IN3O3 and a molecular weight of 701.19 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
• PubChem CID: 126313558
• Molecular Formula: C26H21BrCl2IN3O3
• Molecular Weight: 701.19 g/mol
• Exact Mass: 698.92
• IUPAC Name: 6-bromo-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2ccc(Cl)cc2Cl)c(OC)c1
• InChI: InChI=1S/C26H21BrCl2IN3O3/c1-3-4-24-32-22-8-6-17(27)11-19(22)26(34)33(24)31-13-15-9-21(30)25(23(10-15)35-2)36-14-16-5-7-18(28)12-20(16)29/h5-13H,3-4,14H2,1-2H3
• InChIKey: SKEOMIHGKNSLLT-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.19
LogP ≤ 5	7.49
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-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one (CID 126313558) is 6-bromo-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one.

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

The canonical SMILES for 6-bromo-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2ccc(Cl)cc2Cl)c(OC)c1.

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

The InChIKey is SKEOMIHGKNSLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrCl2IN3O3/c1-3-4-24-32-22-8-6-17(27)11-19(22)26(34)33(24)31-13-15-9-21(30)25(23(10-15)35-2)36-14-16-5-7-18(28)12-20(16)29/h5-13H,3-4,14H2,1-2H3.

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

6-bromo-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 701.19 g/mol, XLogP of 7.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126313558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).