3,7-dibutoxy-1-butyl-4-hydroxyquinolin-2-one

C21H31NO4 — CID 139717526

IUPAC3,7-dibutoxy-1-butyl-4-hydroxyquinolin-2-one
SMILESCCCCOc1ccc2c(O)c(OCCCC)c(=O)n(CCCC)c2c1
InChIInChI=1S/C21H31NO4/c1-4-7-12-22-18-15-16(25-13-8-5-2)10-11-17(18)19(23)20(21(22)24)26-14-9-6-3/h10-11,15,23H,4-9,12-14H2,1-3H3
InChIKeyXPXWKZYLYQXWMX-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.86
Rot. Bonds11

About 3,7-dibutoxy-1-butyl-4-hydroxyquinolin-2-one

3,7-dibutoxy-1-butyl-4-hydroxyquinolin-2-one (PubChem CID 139717526) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 3,7-dibutoxy-1-butyl-4-hydroxyquinolin-2-one.

Molecular Properties

Compound Name3,7-dibutoxy-1-butyl-4-hydroxyquinolin-2-one
PubChem CID139717526
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name3,7-dibutoxy-1-butyl-4-hydroxyquinolin-2-one
SMILESCCCCOc1ccc2c(O)c(OCCCC)c(=O)n(CCCC)c2c1
InChIInChI=1S/C21H31NO4/c1-4-7-12-22-18-15-16(25-13-8-5-2)10-11-17(18)19(23)20(21(22)24)26-14-9-6-3/h10-11,15,23H,4-9,12-14H2,1-3H3
InChIKeyXPXWKZYLYQXWMX-UHFFFAOYSA-N
XLogP4.86
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,7-dibutoxy-1-butyl-4-hydroxyquinolin-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

7-butoxy-1-butyl-4-hydroxy-3-(3-methylbut-2-enoxy)quinolin-2-one
CID 139716929
7-butoxy-1-butyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
CID 139717487
1-butyl-4,7-dihydroxy-3-octoxyquinolin-2-one
CID 139717591
1-hexyl-3,4-dihydroxy-7-octoxyquinolin-2-one
CID 139718059
3,4-dihydroxy-7-octoxy-1-octylquinolin-2-one
CID 139718130
7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
CID 139717726
3-hexoxy-4,7-dihydroxy-1-octylquinolin-2-one
CID 139718563
3-butoxy-4-hydroxy-7-methoxy-1-methylquinolin-2-one
CID 139717157
3-butoxy-1-butyl-4,7-dimethoxyquinolin-2-one
CID 139718108
4-hexoxy-1-hexyl-3-methoxy-7-octoxyquinolin-2-one
CID 139716997
4,7-dibutoxy-3-hydroxy-1-methylquinolin-2-one
CID 139716939
3-butoxy-4-hydroxy-1-methylquinolin-2-one
CID 140995416

Frequently Asked Questions

What is the IUPAC name of 3,7-dibutoxy-1-butyl-4-hydroxyquinolin-2-one?
The IUPAC name of 3,7-dibutoxy-1-butyl-4-hydroxyquinolin-2-one (CID 139717526) is 3,7-dibutoxy-1-butyl-4-hydroxyquinolin-2-one.
What is the SMILES notation for 3,7-dibutoxy-1-butyl-4-hydroxyquinolin-2-one?
The canonical SMILES for 3,7-dibutoxy-1-butyl-4-hydroxyquinolin-2-one is CCCCOc1ccc2c(O)c(OCCCC)c(=O)n(CCCC)c2c1.
What is the InChIKey of 3,7-dibutoxy-1-butyl-4-hydroxyquinolin-2-one?
The InChIKey is XPXWKZYLYQXWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-4-7-12-22-18-15-16(25-13-8-5-2)10-11-17(18)19(23)20(21(22)24)26-14-9-6-3/h10-11,15,23H,4-9,12-14H2,1-3H3.
What are the key properties of 3,7-dibutoxy-1-butyl-4-hydroxyquinolin-2-one?
3,7-dibutoxy-1-butyl-4-hydroxyquinolin-2-one has a molecular weight of 361.48 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibutoxy-1-butyl-4-hydroxyquinolin-2-one is sourced from PubChem (CID 139717526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).