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

C28H23Br2N3O4 — CID 126289333

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126289333) has the molecular formula C28H23Br2N3O4 and a molecular weight of 625.32 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126289333
• Molecular Formula: C28H23Br2N3O4
• Molecular Weight: 625.32 g/mol
• Exact Mass: 623.01
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)Oc1c(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(Br)cc1OC
• InChI: InChI=1S/C28H23Br2N3O4/c1-4-16(2)36-26-18(12-20(30)14-24(26)35-3)15-31-33-27(32-22-8-6-5-7-21(22)28(33)34)25-13-17-11-19(29)9-10-23(17)37-25/h5-16H,4H2,1-3H3/t16-/m0/s1
• InChIKey: QHFQVYOYJATDMS-INIZCTEOSA-N
• XLogP: 7.40
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.32
LogP ≤ 5	7.40
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-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]quinazolin-4-one (CID 126289333) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]quinazolin-4-one is CC[C@H](C)Oc1c(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(Br)cc1OC.

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

The InChIKey is QHFQVYOYJATDMS-INIZCTEOSA-N. The full InChI is InChI=1S/C28H23Br2N3O4/c1-4-16(2)36-26-18(12-20(30)14-24(26)35-3)15-31-33-27(32-22-8-6-5-7-21(22)28(33)34)25-13-17-11-19(29)9-10-23(17)37-25/h5-16H,4H2,1-3H3/t16-/m0/s1.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 625.32 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126289333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).