3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-propan-2-yloxy-1H-quinolin-2-one

C23H31NO4 — CID 139717017

About 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-propan-2-yloxy-1H-quinolin-2-one

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-propan-2-yloxy-1H-quinolin-2-one (PubChem CID 139717017) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-propan-2-yloxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-propan-2-yloxy-1H-quinolin-2-one
• PubChem CID: 139717017
• Molecular Formula: C23H31NO4
• Molecular Weight: 385.50 g/mol
• Exact Mass: 385.23
• IUPAC Name: 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-propan-2-yloxy-1H-quinolin-2-one
• SMILES: COc1ccc2c(OC(C)C)c(OC/C=C(\C)CCC=C(C)C)c(=O)[nH]c2c1
• InChI: InChI=1S/C23H31NO4/c1-15(2)8-7-9-17(5)12-13-27-22-21(28-16(3)4)19-11-10-18(26-6)14-20(19)24-23(22)25/h8,10-12,14,16H,7,9,13H2,1-6H3,(H,24,25)/b17-12+
• InChIKey: WGXRNGIZZYSZMU-SFQUDFHCSA-N
• XLogP: 5.40
• TPSA: 60.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.50
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-propan-2-yloxy-1H-quinolin-2-one?

The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-propan-2-yloxy-1H-quinolin-2-one (CID 139717017) is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-propan-2-yloxy-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-propan-2-yloxy-1H-quinolin-2-one is COc1ccc2c(OC(C)C)c(OC/C=C(\C)CCC=C(C)C)c(=O)[nH]c2c1.

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

The InChIKey is WGXRNGIZZYSZMU-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H31NO4/c1-15(2)8-7-9-17(5)12-13-27-22-21(28-16(3)4)19-11-10-18(26-6)14-20(19)24-23(22)25/h8,10-12,14,16H,7,9,13H2,1-6H3,(H,24,25)/b17-12+.

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

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-propan-2-yloxy-1H-quinolin-2-one has a molecular weight of 385.50 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-4-propan-2-yloxy-1H-quinolin-2-one is sourced from PubChem (CID 139717017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).