4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one

C23H30N2O5 — CID 23301197

About 4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one

4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one (PubChem CID 23301197) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is 4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one
• PubChem CID: 23301197
• Molecular Formula: C23H30N2O5
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.22
• IUPAC Name: 4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one
• SMILES: CCCCOc1c(OC/C=C(\C)CCC=C(C)C)c(=O)[nH]c2cc([N+](=O)[O-])ccc12
• InChI: InChI=1S/C23H30N2O5/c1-5-6-13-29-21-19-11-10-18(25(27)28)15-20(19)24-23(26)22(21)30-14-12-17(4)9-7-8-16(2)3/h8,10-12,15H,5-7,9,13-14H2,1-4H3,(H,24,26)/b17-12+
• InChIKey: NNKQULCGKWZFSZ-SFQUDFHCSA-N
• XLogP: 5.69
• TPSA: 94.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.50
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one?

The IUPAC name of 4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one (CID 23301197) is 4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one.

What is the SMILES notation for 4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one?

The canonical SMILES for 4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one is CCCCOc1c(OC/C=C(\C)CCC=C(C)C)c(=O)[nH]c2cc([N+](=O)[O-])ccc12.

What is the InChIKey of 4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one?

The InChIKey is NNKQULCGKWZFSZ-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-5-6-13-29-21-19-11-10-18(25(27)28)15-20(19)24-23(26)22(21)30-14-12-17(4)9-7-8-16(2)3/h8,10-12,15H,5-7,9,13-14H2,1-4H3,(H,24,26)/b17-12+.

What are the key properties of 4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one?

4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one has a molecular weight of 414.50 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one is sourced from PubChem (CID 23301197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).