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

C27H20BrCl2N3O3 — CID 126305653

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126305653) has the molecular formula C27H20BrCl2N3O3 and a molecular weight of 585.29 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126305653
• Molecular Formula: C27H20BrCl2N3O3
• Molecular Weight: 585.29 g/mol
• Exact Mass: 583.01
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)Oc1c(Cl)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1Cl
• InChI: InChI=1S/C27H20BrCl2N3O3/c1-3-15(2)35-25-20(29)10-16(11-21(25)30)14-31-33-26(32-22-7-5-4-6-19(22)27(33)34)24-13-17-12-18(28)8-9-23(17)36-24/h4-15H,3H2,1-2H3/t15-/m0/s1
• InChIKey: ZZDKUPQZLCOCMY-HNNXBMFYSA-N
• XLogP: 7.94
• TPSA: 69.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.29
LogP ≤ 5	7.94
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 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]quinazolin-4-one (CID 126305653) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]quinazolin-4-one is CC[C@H](C)Oc1c(Cl)cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc1Cl.

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

The InChIKey is ZZDKUPQZLCOCMY-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H20BrCl2N3O3/c1-3-15(2)35-25-20(29)10-16(11-21(25)30)14-31-33-26(32-22-7-5-4-6-19(22)27(33)34)24-13-17-12-18(28)8-9-23(17)36-24/h4-15H,3H2,1-2H3/t15-/m0/s1.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 585.29 g/mol, XLogP of 7.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126305653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).