3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-1-methylquinolin-2-one

C24H33NO4 — CID 139717292

IUPAC3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-1-methylquinolin-2-one
SMILESCCCCOc1c(O)c2ccc(OC/C=C(\C)CCC=C(C)C)cc2n(C)c1=O
InChIInChI=1S/C24H33NO4/c1-6-7-14-29-23-22(26)20-12-11-19(16-21(20)25(5)24(23)27)28-15-13-18(4)10-8-9-17(2)3/h9,11-13,16,26H,6-8,10,14-15H2,1-5H3/b18-13+
InChIKeyHOROQSJZYUFJJF-QGOAFFKASA-N
MW399.53 g/mol
LogP5.49
Rot. Bonds10

About 3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-1-methylquinolin-2-one

3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-1-methylquinolin-2-one (PubChem CID 139717292) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is 3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-1-methylquinolin-2-one
PubChem CID139717292
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Name3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-1-methylquinolin-2-one
SMILESCCCCOc1c(O)c2ccc(OC/C=C(\C)CCC=C(C)C)cc2n(C)c1=O
InChIInChI=1S/C24H33NO4/c1-6-7-14-29-23-22(26)20-12-11-19(16-21(20)25(5)24(23)27)28-15-13-18(4)10-8-9-17(2)3/h9,11-13,16,26H,6-8,10,14-15H2,1-5H3/b18-13+
InChIKeyHOROQSJZYUFJJF-QGOAFFKASA-N
XLogP5.49
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-1-methylquinolin-2-one
CID 139718525
4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one
CID 139716979
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-methoxy-1-methylquinolin-2-one
CID 139717305
7-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-1-methylquinolin-2-one
CID 139717322
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-1-methyl-3-octoxyquinolin-2-one
CID 139717813
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dihydroxyquinolin-2-one
CID 139717203
7-amino-3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-1-methylquinolin-2-one
CID 54736736
7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxyquinolin-2-one
CID 139718091
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139717934
[4-butoxy-1-butyl-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoquinolin-3-yl] acetate
CID 139717920
4-butoxy-3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-7-nitroquinolin-2-one
CID 54204694
4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-methoxyquinolin-2-one
CID 139718515

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-1-methylquinolin-2-one?
The IUPAC name of 3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-1-methylquinolin-2-one (CID 139717292) is 3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-1-methylquinolin-2-one.
What is the SMILES notation for 3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-1-methylquinolin-2-one?
The canonical SMILES for 3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-1-methylquinolin-2-one is CCCCOc1c(O)c2ccc(OC/C=C(\C)CCC=C(C)C)cc2n(C)c1=O.
What is the InChIKey of 3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-1-methylquinolin-2-one?
The InChIKey is HOROQSJZYUFJJF-QGOAFFKASA-N. The full InChI is InChI=1S/C24H33NO4/c1-6-7-14-29-23-22(26)20-12-11-19(16-21(20)25(5)24(23)27)28-15-13-18(4)10-8-9-17(2)3/h9,11-13,16,26H,6-8,10,14-15H2,1-5H3/b18-13+.
What are the key properties of 3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-1-methylquinolin-2-one?
3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-1-methylquinolin-2-one has a molecular weight of 399.53 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-1-methylquinolin-2-one is sourced from PubChem (CID 139717292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).