3-[[2-bromo-4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one

C29H24BrCl2N3O4 — CID 126312689

About 3-[[2-bromo-4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one

3-[[2-bromo-4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126312689) has the molecular formula C29H24BrCl2N3O4 and a molecular weight of 629.34 g/mol. Its IUPAC name is 3-[[2-bromo-4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-bromo-4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126312689
• Molecular Formula: C29H24BrCl2N3O4
• Molecular Weight: 629.34 g/mol
• Exact Mass: 627.03
• IUPAC Name: 3-[[2-bromo-4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1O[C@@H](C)CC
• InChI: InChI=1S/C29H24BrCl2N3O4/c1-4-16(3)38-27-23(37-5-2)14-18(25(30)26(27)32)15-33-35-28(34-21-9-7-6-8-20(21)29(35)36)24-13-17-12-19(31)10-11-22(17)39-24/h6-16H,4-5H2,1-3H3/t16-/m0/s1
• InChIKey: PZCJVXIWULUQMB-INIZCTEOSA-N
• XLogP: 8.34
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.34
LogP ≤ 5	8.34
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-[[2-bromo-4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[2-bromo-4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (CID 126312689) is 3-[[2-bromo-4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

What is the SMILES notation for 3-[[2-bromo-4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

The canonical SMILES for 3-[[2-bromo-4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1O[C@@H](C)CC.

What is the InChIKey of 3-[[2-bromo-4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

The InChIKey is PZCJVXIWULUQMB-INIZCTEOSA-N. The full InChI is InChI=1S/C29H24BrCl2N3O4/c1-4-16(3)38-27-23(37-5-2)14-18(25(30)26(27)32)15-33-35-28(34-21-9-7-6-8-20(21)29(35)36)24-13-17-12-19(31)10-11-22(17)39-24/h6-16H,4-5H2,1-3H3/t16-/m0/s1.

What are the key properties of 3-[[2-bromo-4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

3-[[2-bromo-4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 629.34 g/mol, XLogP of 8.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-bromo-4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126312689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).