N-[4-[3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]-2,4-dinitroaniline

C23H20N4O6 — CID 3512434

About N-[4-[3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]-2,4-dinitroaniline

N-[4-[3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]-2,4-dinitroaniline (PubChem CID 3512434) has the molecular formula C23H20N4O6 and a molecular weight of 448.44 g/mol. Its IUPAC name is N-[4-[3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]-2,4-dinitroaniline.

Molecular Properties

• Compound Name: N-[4-[3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]-2,4-dinitroaniline
• PubChem CID: 3512434
• Molecular Formula: C23H20N4O6
• Molecular Weight: 448.44 g/mol
• Exact Mass: 448.14
• IUPAC Name: N-[4-[3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]-2,4-dinitroaniline
• SMILES: CC(CCc1oc2ccccc2c1-c1ccc(C)o1)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H20N4O6/c1-14(24-25-18-10-9-16(26(28)29)13-19(18)27(30)31)7-11-22-23(21-12-8-15(2)32-21)17-5-3-4-6-20(17)33-22/h3-6,8-10,12-13,25H,7,11H2,1-2H3
• InChIKey: ZJLOVFYQNIAMQS-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 136.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.44
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-[4-[3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]-2,4-dinitroaniline?

The IUPAC name of N-[4-[3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]-2,4-dinitroaniline (CID 3512434) is N-[4-[3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]-2,4-dinitroaniline.

What is the SMILES notation for N-[4-[3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]-2,4-dinitroaniline?

The canonical SMILES for N-[4-[3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]-2,4-dinitroaniline is CC(CCc1oc2ccccc2c1-c1ccc(C)o1)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of N-[4-[3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]-2,4-dinitroaniline?

The InChIKey is ZJLOVFYQNIAMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O6/c1-14(24-25-18-10-9-16(26(28)29)13-19(18)27(30)31)7-11-22-23(21-12-8-15(2)32-21)17-5-3-4-6-20(17)33-22/h3-6,8-10,12-13,25H,7,11H2,1-2H3.

What are the key properties of N-[4-[3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]-2,4-dinitroaniline?

N-[4-[3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]-2,4-dinitroaniline has a molecular weight of 448.44 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-ylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 3512434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).