3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one

C32H46N2O5 — CID 70248210

About 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one (PubChem CID 70248210) has the molecular formula C32H46N2O5 and a molecular weight of 538.73 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one.

Molecular Properties

• Compound Name: 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
• PubChem CID: 70248210
• Molecular Formula: C32H46N2O5
• Molecular Weight: 538.73 g/mol
• Exact Mass: 538.34
• IUPAC Name: 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
• SMILES: CC=C(CC)Oc1c(OC/C=C(\C)CCC=C(C)C)c(=O)n(CCCCCCCC)c2cc([N+](=O)[O-])ccc12
• InChI: InChI=1S/C32H46N2O5/c1-7-10-11-12-13-14-21-33-29-23-26(34(36)37)18-19-28(29)30(39-27(8-2)9-3)31(32(33)35)38-22-20-25(6)17-15-16-24(4)5/h8,16,18-20,23H,7,9-15,17,21-22H2,1-6H3/b25-20+,27-8?
• InChIKey: AJHWMYJUUDZSLK-UZGVRRPGSA-N
• XLogP: 9.03
• TPSA: 83.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.73
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one?

The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one (CID 70248210) is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one.

What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one?

The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one is CC=C(CC)Oc1c(OC/C=C(\C)CCC=C(C)C)c(=O)n(CCCCCCCC)c2cc([N+](=O)[O-])ccc12.

What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one?

The InChIKey is AJHWMYJUUDZSLK-UZGVRRPGSA-N. The full InChI is InChI=1S/C32H46N2O5/c1-7-10-11-12-13-14-21-33-29-23-26(34(36)37)18-19-28(29)30(39-27(8-2)9-3)31(32(33)35)38-22-20-25(6)17-15-16-24(4)5/h8,16,18-20,23H,7,9-15,17,21-22H2,1-6H3/b25-20+,27-8?.

What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one?

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one has a molecular weight of 538.73 g/mol, XLogP of 9.03, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one is sourced from PubChem (CID 70248210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).