3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one

C32H39NO4 — CID 139717671

About 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one (PubChem CID 139717671) has the molecular formula C32H39NO4 and a molecular weight of 501.67 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one.

Molecular Properties

• Compound Name: 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one
• PubChem CID: 139717671
• Molecular Formula: C32H39NO4
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.29
• IUPAC Name: 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one
• SMILES: CC(C)=CCC/C(C)=C/COc1c(OCC=C(C)C)c2ccc(OCc3ccccc3)cc2n(C)c1=O
• InChI: InChI=1S/C32H39NO4/c1-23(2)11-10-12-25(5)18-20-36-31-30(35-19-17-24(3)4)28-16-15-27(21-29(28)33(6)32(31)34)37-22-26-13-8-7-9-14-26/h7-9,11,13-18,21H,10,12,19-20,22H2,1-6H3/b25-18+
• InChIKey: ILEVVHNCALVJGR-XIEYBQDHSA-N
• XLogP: 7.53
• TPSA: 49.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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]-1-methyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one?

The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one (CID 139717671) is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one.

What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one?

The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one is CC(C)=CCC/C(C)=C/COc1c(OCC=C(C)C)c2ccc(OCc3ccccc3)cc2n(C)c1=O.

What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one?

The InChIKey is ILEVVHNCALVJGR-XIEYBQDHSA-N. The full InChI is InChI=1S/C32H39NO4/c1-23(2)11-10-12-25(5)18-20-36-31-30(35-19-17-24(3)4)28-16-15-27(21-29(28)33(6)32(31)34)37-22-26-13-8-7-9-14-26/h7-9,11,13-18,21H,10,12,19-20,22H2,1-6H3/b25-18+.

What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one?

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one has a molecular weight of 501.67 g/mol, XLogP of 7.53, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one is sourced from PubChem (CID 139717671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).