4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-7-nitro-3-prop-2-enoxyquinolin-2-one

C28H38N2O5 — CID 23300954

About 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-7-nitro-3-prop-2-enoxyquinolin-2-one

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-7-nitro-3-prop-2-enoxyquinolin-2-one (PubChem CID 23300954) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-7-nitro-3-prop-2-enoxyquinolin-2-one.

Molecular Properties

• Compound Name: 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-7-nitro-3-prop-2-enoxyquinolin-2-one
• PubChem CID: 23300954
• Molecular Formula: C28H38N2O5
• Molecular Weight: 482.62 g/mol
• Exact Mass: 482.28
• IUPAC Name: 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-7-nitro-3-prop-2-enoxyquinolin-2-one
• SMILES: C=CCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc([N+](=O)[O-])cc2n(CCCCCC)c1=O
• InChI: InChI=1S/C28H38N2O5/c1-6-8-9-10-17-29-25-20-23(30(32)33)14-15-24(25)26(27(28(29)31)34-18-7-2)35-19-16-22(5)13-11-12-21(3)4/h7,12,14-16,20H,2,6,8-11,13,17-19H2,1,3-5H3/b22-16+
• InChIKey: ZQIQQUNPQYMSPM-CJLVFECKSA-N
• XLogP: 7.13
• TPSA: 83.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.62
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-7-nitro-3-prop-2-enoxyquinolin-2-one?

The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-7-nitro-3-prop-2-enoxyquinolin-2-one (CID 23300954) is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-7-nitro-3-prop-2-enoxyquinolin-2-one.

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

The canonical SMILES for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-7-nitro-3-prop-2-enoxyquinolin-2-one is C=CCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc([N+](=O)[O-])cc2n(CCCCCC)c1=O.

What is the InChIKey of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-7-nitro-3-prop-2-enoxyquinolin-2-one?

The InChIKey is ZQIQQUNPQYMSPM-CJLVFECKSA-N. The full InChI is InChI=1S/C28H38N2O5/c1-6-8-9-10-17-29-25-20-23(30(32)33)14-15-24(25)26(27(28(29)31)34-18-7-2)35-19-16-22(5)13-11-12-21(3)4/h7,12,14-16,20H,2,6,8-11,13,17-19H2,1,3-5H3/b22-16+.

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

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-7-nitro-3-prop-2-enoxyquinolin-2-one has a molecular weight of 482.62 g/mol, XLogP of 7.13, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-7-nitro-3-prop-2-enoxyquinolin-2-one is sourced from PubChem (CID 23300954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).