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

C29H35NO4 — CID 139717823

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

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-phenylmethoxy-3-propan-2-yloxy-1H-quinolin-2-one (PubChem CID 139717823) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-phenylmethoxy-3-propan-2-yloxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-phenylmethoxy-3-propan-2-yloxy-1H-quinolin-2-one
• PubChem CID: 139717823
• Molecular Formula: C29H35NO4
• Molecular Weight: 461.60 g/mol
• Exact Mass: 461.26
• IUPAC Name: 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-phenylmethoxy-3-propan-2-yloxy-1H-quinolin-2-one
• SMILES: CC(C)=CCC/C(C)=C/COc1c(OC(C)C)c(=O)[nH]c2cc(OCc3ccccc3)ccc12
• InChI: InChI=1S/C29H35NO4/c1-20(2)10-9-11-22(5)16-17-32-27-25-15-14-24(33-19-23-12-7-6-8-13-23)18-26(25)30-29(31)28(27)34-21(3)4/h6-8,10,12-16,18,21H,9,11,17,19H2,1-5H3,(H,30,31)/b22-16+
• InChIKey: UKVVZVXKSDTRCB-CJLVFECKSA-N
• XLogP: 6.97
• TPSA: 60.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.60
LogP ≤ 5	6.97
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 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-phenylmethoxy-3-propan-2-yloxy-1H-quinolin-2-one?

The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-phenylmethoxy-3-propan-2-yloxy-1H-quinolin-2-one (CID 139717823) is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-phenylmethoxy-3-propan-2-yloxy-1H-quinolin-2-one.

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

The canonical SMILES for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-phenylmethoxy-3-propan-2-yloxy-1H-quinolin-2-one is CC(C)=CCC/C(C)=C/COc1c(OC(C)C)c(=O)[nH]c2cc(OCc3ccccc3)ccc12.

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

The InChIKey is UKVVZVXKSDTRCB-CJLVFECKSA-N. The full InChI is InChI=1S/C29H35NO4/c1-20(2)10-9-11-22(5)16-17-32-27-25-15-14-24(33-19-23-12-7-6-8-13-23)18-26(25)30-29(31)28(27)34-21(3)4/h6-8,10,12-16,18,21H,9,11,17,19H2,1-5H3,(H,30,31)/b22-16+.

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

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-phenylmethoxy-3-propan-2-yloxy-1H-quinolin-2-one has a molecular weight of 461.60 g/mol, XLogP of 6.97, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-phenylmethoxy-3-propan-2-yloxy-1H-quinolin-2-one is sourced from PubChem (CID 139717823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).