3-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one

C27H21BrClN3O4 — CID 126314389

About 3-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one

3-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126314389) has the molecular formula C27H21BrClN3O4 and a molecular weight of 566.84 g/mol. Its IUPAC name is 3-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126314389
• Molecular Formula: C27H21BrClN3O4
• Molecular Weight: 566.84 g/mol
• Exact Mass: 565.04
• IUPAC Name: 3-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(Br)c1OC(C)C
• InChI: InChI=1S/C27H21BrClN3O4/c1-15(2)35-25-20(28)10-16(11-23(25)34-3)14-30-32-26(31-21-7-5-4-6-19(21)27(32)33)24-13-17-12-18(29)8-9-22(17)36-24/h4-15H,1-3H3
• InChIKey: XSZOTYCSZXVFKW-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.84
LogP ≤ 5	6.90
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 3-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (CID 126314389) is 3-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(Br)c1OC(C)C.

What is the InChIKey of 3-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

The InChIKey is XSZOTYCSZXVFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrClN3O4/c1-15(2)35-25-20(28)10-16(11-23(25)34-3)14-30-32-26(31-21-7-5-4-6-19(21)27(32)33)24-13-17-12-18(29)8-9-22(17)36-24/h4-15H,1-3H3.

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

3-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 566.84 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126314389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).