1-butyl-4,7-dihydroxy-3-octoxyquinolin-2-one

C21H31NO4 — CID 139717591

IUPAC1-butyl-4,7-dihydroxy-3-octoxyquinolin-2-one
SMILESCCCCCCCCOc1c(O)c2ccc(O)cc2n(CCCC)c1=O
InChIInChI=1S/C21H31NO4/c1-3-5-7-8-9-10-14-26-20-19(24)17-12-11-16(23)15-18(17)22(21(20)25)13-6-4-2/h11-12,15,23-24H,3-10,13-14H2,1-2H3
InChIKeyLNIDKOYHULUTPM-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.95
Rot. Bonds11

About 1-butyl-4,7-dihydroxy-3-octoxyquinolin-2-one

1-butyl-4,7-dihydroxy-3-octoxyquinolin-2-one (PubChem CID 139717591) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 1-butyl-4,7-dihydroxy-3-octoxyquinolin-2-one.

Molecular Properties

Compound Name1-butyl-4,7-dihydroxy-3-octoxyquinolin-2-one
PubChem CID139717591
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name1-butyl-4,7-dihydroxy-3-octoxyquinolin-2-one
SMILESCCCCCCCCOc1c(O)c2ccc(O)cc2n(CCCC)c1=O
InChIInChI=1S/C21H31NO4/c1-3-5-7-8-9-10-14-26-20-19(24)17-12-11-16(23)15-18(17)22(21(20)25)13-6-4-2/h11-12,15,23-24H,3-10,13-14H2,1-2H3
InChIKeyLNIDKOYHULUTPM-UHFFFAOYSA-N
XLogP4.95
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-butyl-4,7-dihydroxy-3-octoxyquinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hexoxy-4,7-dihydroxy-1-octylquinolin-2-one
CID 139718563
4-hexoxy-7-hydroxy-3-methoxy-1-octylquinolin-2-one
CID 139717871
3,7-dibutoxy-1-butyl-4-hydroxyquinolin-2-one
CID 139717526
3-butoxy-7-hydroxy-4-methoxy-1-octylquinolin-2-one
CID 139718323
3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139718046
7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
CID 139717726
1-hexyl-3,4-dihydroxy-7-octoxyquinolin-2-one
CID 139718059
3,4-dihydroxy-7-octoxy-1-octylquinolin-2-one
CID 139718130
4-butoxy-7-hydroxy-1-methyl-3-octoxyquinolin-2-one
CID 139717001
7-butoxy-1-butyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
CID 139717487
7-(dimethylamino)-4-hydroxy-1-methyl-3-octoxyquinolin-2-one
CID 54716435
4-hydroxy-1-methyl-3-octoxyquinolin-2-one
CID 140979748

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4,7-dihydroxy-3-octoxyquinolin-2-one?
The IUPAC name of 1-butyl-4,7-dihydroxy-3-octoxyquinolin-2-one (CID 139717591) is 1-butyl-4,7-dihydroxy-3-octoxyquinolin-2-one.
What is the SMILES notation for 1-butyl-4,7-dihydroxy-3-octoxyquinolin-2-one?
The canonical SMILES for 1-butyl-4,7-dihydroxy-3-octoxyquinolin-2-one is CCCCCCCCOc1c(O)c2ccc(O)cc2n(CCCC)c1=O.
What is the InChIKey of 1-butyl-4,7-dihydroxy-3-octoxyquinolin-2-one?
The InChIKey is LNIDKOYHULUTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-3-5-7-8-9-10-14-26-20-19(24)17-12-11-16(23)15-18(17)22(21(20)25)13-6-4-2/h11-12,15,23-24H,3-10,13-14H2,1-2H3.
What are the key properties of 1-butyl-4,7-dihydroxy-3-octoxyquinolin-2-one?
1-butyl-4,7-dihydroxy-3-octoxyquinolin-2-one has a molecular weight of 361.48 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4,7-dihydroxy-3-octoxyquinolin-2-one is sourced from PubChem (CID 139717591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).