3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C31H33BrClN3O3 — CID 126314494

About 3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126314494) has the molecular formula C31H33BrClN3O3 and a molecular weight of 610.98 g/mol. Its IUPAC name is 3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126314494
• Molecular Formula: C31H33BrClN3O3
• Molecular Weight: 610.98 g/mol
• Exact Mass: 609.14
• IUPAC Name: 3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(O[C@@H](C)CC)c(Br)c2)cc1C(C)C
• InChI: InChI=1S/C31H33BrClN3O3/c1-7-20(6)39-29-25(32)14-21(15-26(29)33)17-34-36-30(35-27-12-10-9-11-22(27)31(36)37)24-16-23(18(3)4)28(38-8-2)13-19(24)5/h9-18,20H,7-8H2,1-6H3/t20-/m0/s1
• InChIKey: XEIWTBPEIQSDQX-FQEVSTJZSA-N
• XLogP: 8.37
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.98
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
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 3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126314494) is 3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(O[C@@H](C)CC)c(Br)c2)cc1C(C)C.

What is the InChIKey of 3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is XEIWTBPEIQSDQX-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H33BrClN3O3/c1-7-20(6)39-29-25(32)14-21(15-26(29)33)17-34-36-30(35-27-12-10-9-11-22(27)31(36)37)24-16-23(18(3)4)28(38-8-2)13-19(24)5/h9-18,20H,7-8H2,1-6H3/t20-/m0/s1.

What are the key properties of 3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 610.98 g/mol, XLogP of 8.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126314494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).