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

C32H30BrN3O4 — CID 126297947

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126297947) has the molecular formula C32H30BrN3O4 and a molecular weight of 600.51 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126297947
• Molecular Formula: C32H30BrN3O4
• Molecular Weight: 600.51 g/mol
• Exact Mass: 599.14
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
• SMILES: C=CCc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(OCC)c1O[C@@H](C)CC
• InChI: InChI=1S/C32H30BrN3O4/c1-5-10-22-15-21(16-28(38-7-3)30(22)39-20(4)6-2)19-34-36-31(35-26-12-9-8-11-25(26)32(36)37)29-18-23-17-24(33)13-14-27(23)40-29/h5,8-9,11-20H,1,6-7,10H2,2-4H3/t20-/m0/s1
• InChIKey: BYBPCCYDAMXJFI-FQEVSTJZSA-N
• XLogP: 7.76
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.51
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-ethoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (CID 126297947) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxy-5-prop-2-enylphenyl]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-ethoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is C=CCc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(OCC)c1O[C@@H](C)CC.

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

The InChIKey is BYBPCCYDAMXJFI-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H30BrN3O4/c1-5-10-22-15-21(16-28(38-7-3)30(22)39-20(4)6-2)19-34-36-31(35-26-12-9-8-11-25(26)32(36)37)29-18-23-17-24(33)13-14-27(23)40-29/h5,8-9,11-20H,1,6-7,10H2,2-4H3/t20-/m0/s1.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 600.51 g/mol, XLogP of 7.76, 10 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-[[4-[(2S)-butan-2-yl]oxy-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126297947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).