2-[3-bromo-2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide

C30H21BrClFN4O4 — CID 126408721

About 2-[3-bromo-2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide

2-[3-bromo-2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126408721) has the molecular formula C30H21BrClFN4O4 and a molecular weight of 635.88 g/mol. Its IUPAC name is 2-[3-bromo-2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-bromo-2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126408721
• Molecular Formula: C30H21BrClFN4O4
• Molecular Weight: 635.88 g/mol
• Exact Mass: 634.04
• IUPAC Name: 2-[3-bromo-2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C30H21BrClFN4O4/c1-40-24-15-19(26(31)27(32)28(24)41-17-25(38)35-21-13-11-20(33)12-14-21)16-34-37-29(18-7-3-2-4-8-18)36-23-10-6-5-9-22(23)30(37)39/h2-16H,17H2,1H3,(H,35,38)
• InChIKey: OVNGQXOSWPFVQZ-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.88
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[3-bromo-2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 126408721) is 2-[3-bromo-2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[3-bromo-2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[3-bromo-2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide is COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[3-bromo-2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is OVNGQXOSWPFVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BrClFN4O4/c1-40-24-15-19(26(31)27(32)28(24)41-17-25(38)35-21-13-11-20(33)12-14-21)16-34-37-29(18-7-3-2-4-8-18)36-23-10-6-5-9-22(23)30(37)39/h2-16H,17H2,1H3,(H,35,38).

What are the key properties of 2-[3-bromo-2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide?

2-[3-bromo-2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 635.88 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-2-chloro-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126408721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).