2-[2,6-dichloro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide

C29H19Cl2FN4O3 — CID 126407931

About 2-[2,6-dichloro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide

2-[2,6-dichloro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126407931) has the molecular formula C29H19Cl2FN4O3 and a molecular weight of 561.40 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,6-dichloro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126407931
• Molecular Formula: C29H19Cl2FN4O3
• Molecular Weight: 561.40 g/mol
• Exact Mass: 560.08
• IUPAC Name: 2-[2,6-dichloro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: O=C(COc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl)Nc1ccccc1F
• InChI: InChI=1S/C29H19Cl2FN4O3/c30-21-14-18(15-22(31)27(21)39-17-26(37)34-25-13-7-5-11-23(25)32)16-33-36-28(19-8-2-1-3-9-19)35-24-12-6-4-10-20(24)29(36)38/h1-16H,17H2,(H,34,37)
• InChIKey: LZQOQKUEGYKQAV-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.40
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2,6-dichloro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide (CID 126407931) is 2-[2,6-dichloro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[2,6-dichloro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide is O=C(COc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl)Nc1ccccc1F.

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

The InChIKey is LZQOQKUEGYKQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19Cl2FN4O3/c30-21-14-18(15-22(31)27(21)39-17-26(37)34-25-13-7-5-11-23(25)32)16-33-36-28(19-8-2-1-3-9-19)35-24-12-6-4-10-20(24)29(36)38/h1-16H,17H2,(H,34,37).

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

2-[2,6-dichloro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 561.40 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dichloro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126407931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).