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

C27H21BrClN3O3 — CID 126301546

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

3-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126301546) has the molecular formula C27H21BrClN3O3 and a molecular weight of 550.84 g/mol. Its IUPAC name is 3-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126301546
• Molecular Formula: C27H21BrClN3O3
• Molecular Weight: 550.84 g/mol
• Exact Mass: 549.05
• IUPAC Name: 3-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: CC[C@H](C)Oc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1Br
• InChI: InChI=1S/C27H21BrClN3O3/c1-3-16(2)34-24-10-8-17(12-21(24)28)15-30-32-26(31-22-7-5-4-6-20(22)27(32)33)25-14-18-13-19(29)9-11-23(18)35-25/h4-16H,3H2,1-2H3/t16-/m0/s1
• InChIKey: DKAOAXXXEDHMTQ-INIZCTEOSA-N
• XLogP: 7.29
• TPSA: 69.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.84
LogP ≤ 5	7.29
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]oxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (CID 126301546) is 3-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is CC[C@H](C)Oc1ccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1Br.

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

The InChIKey is DKAOAXXXEDHMTQ-INIZCTEOSA-N. The full InChI is InChI=1S/C27H21BrClN3O3/c1-3-16(2)34-24-10-8-17(12-21(24)28)15-30-32-26(31-22-7-5-4-6-20(22)27(32)33)25-14-18-13-19(29)9-11-23(18)35-25/h4-16H,3H2,1-2H3/t16-/m0/s1.

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

3-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 550.84 g/mol, XLogP of 7.29, 6 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]oxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126301546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).