3,4-dihydroxy-7-octoxy-1-octylquinolin-2-one

C25H39NO4 — CID 139718130

IUPAC3,4-dihydroxy-7-octoxy-1-octylquinolin-2-one
SMILESCCCCCCCCOc1ccc2c(O)c(O)c(=O)n(CCCCCCCC)c2c1
InChIInChI=1S/C25H39NO4/c1-3-5-7-9-11-13-17-26-22-19-20(30-18-14-12-10-8-6-4-2)15-16-21(22)23(27)24(28)25(26)29/h15-16,19,27-28H,3-14,17-18H2,1-2H3
InChIKeyOXMHUYHRMPTSRZ-UHFFFAOYSA-N
MW417.59 g/mol
LogP6.51
Rot. Bonds15

About 3,4-dihydroxy-7-octoxy-1-octylquinolin-2-one

3,4-dihydroxy-7-octoxy-1-octylquinolin-2-one (PubChem CID 139718130) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is 3,4-dihydroxy-7-octoxy-1-octylquinolin-2-one.

Molecular Properties

Compound Name3,4-dihydroxy-7-octoxy-1-octylquinolin-2-one
PubChem CID139718130
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Name3,4-dihydroxy-7-octoxy-1-octylquinolin-2-one
SMILESCCCCCCCCOc1ccc2c(O)c(O)c(=O)n(CCCCCCCC)c2c1
InChIInChI=1S/C25H39NO4/c1-3-5-7-9-11-13-17-26-22-19-20(30-18-14-12-10-8-6-4-2)15-16-21(22)23(27)24(28)25(26)29/h15-16,19,27-28H,3-14,17-18H2,1-2H3
InChIKeyOXMHUYHRMPTSRZ-UHFFFAOYSA-N
XLogP6.51
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-3,4-dihydroxy-7-octoxyquinolin-2-one
CID 139718059
3,7-dibutoxy-1-butyl-4-hydroxyquinolin-2-one
CID 139717526
7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
CID 139717726
4-hexoxy-1-hexyl-3-methoxy-7-octoxyquinolin-2-one
CID 139716997
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dihydroxyquinolin-2-one
CID 139717203
3-hexoxy-4,7-dihydroxy-1-octylquinolin-2-one
CID 139718563
1-butyl-4,7-dihydroxy-3-octoxyquinolin-2-one
CID 139717591
7-butoxy-1-butyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
CID 139717487
7-butoxy-1-butyl-4-hydroxy-3-(3-methylbut-2-enoxy)quinolin-2-one
CID 139716929
2-dodecoxy-9-dodecylcarbazole
CID 15163810
9-octadecyl-2-octoxycarbazole
CID 15163807
2-octoxy-9-octylcarbazole
CID 15163804

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-7-octoxy-1-octylquinolin-2-one?
The IUPAC name of 3,4-dihydroxy-7-octoxy-1-octylquinolin-2-one (CID 139718130) is 3,4-dihydroxy-7-octoxy-1-octylquinolin-2-one.
What is the SMILES notation for 3,4-dihydroxy-7-octoxy-1-octylquinolin-2-one?
The canonical SMILES for 3,4-dihydroxy-7-octoxy-1-octylquinolin-2-one is CCCCCCCCOc1ccc2c(O)c(O)c(=O)n(CCCCCCCC)c2c1.
What is the InChIKey of 3,4-dihydroxy-7-octoxy-1-octylquinolin-2-one?
The InChIKey is OXMHUYHRMPTSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO4/c1-3-5-7-9-11-13-17-26-22-19-20(30-18-14-12-10-8-6-4-2)15-16-21(22)23(27)24(28)25(26)29/h15-16,19,27-28H,3-14,17-18H2,1-2H3.
What are the key properties of 3,4-dihydroxy-7-octoxy-1-octylquinolin-2-one?
3,4-dihydroxy-7-octoxy-1-octylquinolin-2-one has a molecular weight of 417.59 g/mol, XLogP of 6.51, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-7-octoxy-1-octylquinolin-2-one is sourced from PubChem (CID 139718130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).