2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide

C27H22BrClFN5O5 — CID 126324455

About 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide

2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126324455) has the molecular formula C27H22BrClFN5O5 and a molecular weight of 630.86 g/mol. Its IUPAC name is 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126324455
• Molecular Formula: C27H22BrClFN5O5
• Molecular Weight: 630.86 g/mol
• Exact Mass: 629.05
• IUPAC Name: 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C27H22BrClFN5O5/c1-2-3-8-24-32-21-10-9-17(28)12-19(21)27(37)34(24)31-14-16-11-18(29)13-23(35(38)39)26(16)40-15-25(36)33-22-7-5-4-6-20(22)30/h4-7,9-14H,2-3,8,15H2,1H3,(H,33,36)
• InChIKey: UTDNJPAFCSXPOI-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 128.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.86
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide (CID 126324455) is 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1F.

What is the InChIKey of 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide?

The InChIKey is UTDNJPAFCSXPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrClFN5O5/c1-2-3-8-24-32-21-10-9-17(28)12-19(21)27(37)34(24)31-14-16-11-18(29)13-23(35(38)39)26(16)40-15-25(36)33-22-7-5-4-6-20(22)30/h4-7,9-14H,2-3,8,15H2,1H3,(H,33,36).

What are the key properties of 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide?

2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 630.86 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126324455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).