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

C28H24BrN3O4 — CID 126294081

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

2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126294081) has the molecular formula C28H24BrN3O4 and a molecular weight of 546.42 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126294081
• Molecular Formula: C28H24BrN3O4
• Molecular Weight: 546.42 g/mol
• Exact Mass: 545.10
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)Oc1c(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC
• InChI: InChI=1S/C28H24BrN3O4/c1-4-17(2)35-26-21(29)13-18(14-24(26)34-3)16-30-32-27(25-15-19-9-5-8-12-23(19)36-25)31-22-11-7-6-10-20(22)28(32)33/h5-17H,4H2,1-3H3/t17-/m0/s1
• InChIKey: ATYJFOJDQVAKEG-KRWDZBQOSA-N
• XLogP: 6.64
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.42
LogP ≤ 5	6.64
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-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one (CID 126294081) is 2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one is CC[C@H](C)Oc1c(Br)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC.

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

The InChIKey is ATYJFOJDQVAKEG-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H24BrN3O4/c1-4-17(2)35-26-21(29)13-18(14-24(26)34-3)16-30-32-27(25-15-19-9-5-8-12-23(19)36-25)31-22-11-7-6-10-20(22)28(32)33/h5-17H,4H2,1-3H3/t17-/m0/s1.

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

2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 546.42 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126294081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).