2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C32H23ClFN3O4 — CID 126299676

About 2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126299676) has the molecular formula C32H23ClFN3O4 and a molecular weight of 568.00 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126299676
• Molecular Formula: C32H23ClFN3O4
• Molecular Weight: 568.00 g/mol
• Exact Mass: 567.14
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCc1ccccc1F
• InChI: InChI=1S/C32H23ClFN3O4/c1-2-39-28-16-20(15-24(33)30(28)40-19-22-10-3-6-12-25(22)34)18-35-37-31(29-17-21-9-4-8-14-27(21)41-29)36-26-13-7-5-11-23(26)32(37)38/h3-18H,2,19H2,1H3
• InChIKey: IOEGECBNMYQQKJ-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.00
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
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-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126299676) is 2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCc1ccccc1F.

What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

The InChIKey is IOEGECBNMYQQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClFN3O4/c1-2-39-28-16-20(15-24(33)30(28)40-19-22-10-3-6-12-25(22)34)18-35-37-31(29-17-21-9-4-8-14-27(21)41-29)36-26-13-7-5-11-23(26)32(37)38/h3-18H,2,19H2,1H3.

What are the key properties of 2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?

2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 568.00 g/mol, XLogP of 7.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126299676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).