3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

C28H24N4O6 — CID 126292853

About 3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126292853) has the molecular formula C28H24N4O6 and a molecular weight of 512.52 g/mol. Its IUPAC name is 3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126292853
• Molecular Formula: C28H24N4O6
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.17
• IUPAC Name: 3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: CC[C@H](C)Oc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H24N4O6/c1-4-17(2)37-25-13-12-18(14-22(25)32(34)35)16-29-31-27(30-21-9-6-5-8-19(21)28(31)33)26-15-20-23(36-3)10-7-11-24(20)38-26/h5-17H,4H2,1-3H3/t17-/m0/s1
• InChIKey: ZLDOWSCOZUBOMQ-KRWDZBQOSA-N
• XLogP: 5.79
• TPSA: 121.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126292853) is 3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is CC[C@H](C)Oc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-].

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

The InChIKey is ZLDOWSCOZUBOMQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H24N4O6/c1-4-17(2)37-25-13-12-18(14-22(25)32(34)35)16-29-31-27(30-21-9-6-5-8-19(21)28(31)33)26-15-20-23(36-3)10-7-11-24(20)38-26/h5-17H,4H2,1-3H3/t17-/m0/s1.

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

3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 512.52 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2S)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126292853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).