2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide

C33H24ClFN4O6 — CID 126298879

About 2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide

2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126298879) has the molecular formula C33H24ClFN4O6 and a molecular weight of 627.03 g/mol. Its IUPAC name is 2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126298879
• Molecular Formula: C33H24ClFN4O6
• Molecular Weight: 627.03 g/mol
• Exact Mass: 626.14
• IUPAC Name: 2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
• SMILES: COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C33H24ClFN4O6/c1-42-26-11-6-12-27-23(26)16-29(45-27)32-38-25-10-4-3-9-22(25)33(41)39(32)36-17-19-13-24(34)31(28(14-19)43-2)44-18-30(40)37-21-8-5-7-20(35)15-21/h3-17H,18H2,1-2H3,(H,37,40)
• InChIKey: UVYCEKONLJGABV-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 117.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.03
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide (CID 126298879) is 2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide.

What is the SMILES notation for 2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?

The canonical SMILES for 2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide is COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)Nc1cccc(F)c1.

What is the InChIKey of 2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?

The InChIKey is UVYCEKONLJGABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClFN4O6/c1-42-26-11-6-12-27-23(26)16-29(45-27)32-38-25-10-4-3-9-22(25)33(41)39(32)36-17-19-13-24(34)31(28(14-19)43-2)44-18-30(40)37-21-8-5-7-20(35)15-21/h3-17H,18H2,1-2H3,(H,37,40).

What are the key properties of 2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide?

2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 627.03 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126298879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).