4-butoxy-7-hydroxy-3-octoxy-1H-quinolin-2-one

C21H31NO4 — CID 139718292

IUPAC4-butoxy-7-hydroxy-3-octoxy-1H-quinolin-2-one
SMILESCCCCCCCCOc1c(OCCCC)c2ccc(O)cc2[nH]c1=O
InChIInChI=1S/C21H31NO4/c1-3-5-7-8-9-10-14-26-20-19(25-13-6-4-2)17-12-11-16(23)15-18(17)22-21(20)24/h11-12,15,23H,3-10,13-14H2,1-2H3,(H,22,24)
InChIKeyOAKYFVFDYRGPJY-UHFFFAOYSA-N
MW361.48 g/mol
LogP5.15
Rot. Bonds12

About 4-butoxy-7-hydroxy-3-octoxy-1H-quinolin-2-one

4-butoxy-7-hydroxy-3-octoxy-1H-quinolin-2-one (PubChem CID 139718292) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 4-butoxy-7-hydroxy-3-octoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name4-butoxy-7-hydroxy-3-octoxy-1H-quinolin-2-one
PubChem CID139718292
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name4-butoxy-7-hydroxy-3-octoxy-1H-quinolin-2-one
SMILESCCCCCCCCOc1c(OCCCC)c2ccc(O)cc2[nH]c1=O
InChIInChI=1S/C21H31NO4/c1-3-5-7-8-9-10-14-26-20-19(25-13-6-4-2)17-12-11-16(23)15-18(17)22-21(20)24/h11-12,15,23H,3-10,13-14H2,1-2H3,(H,22,24)
InChIKeyOAKYFVFDYRGPJY-UHFFFAOYSA-N
XLogP5.15
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.48
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-butoxy-7-hydroxy-3-octoxy-1H-quinolin-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-butoxy-4-hexoxy-7-hydroxy-1H-quinolin-2-one
CID 139716948
4-butoxy-3-octoxy-7-phenylmethoxy-1H-quinolin-2-one
CID 139718526
3-hydroxy-4-methoxy-7-octoxy-1H-quinolin-2-one
CID 139717151
4-butoxy-7-hydroxy-1-methyl-3-octoxyquinolin-2-one
CID 139717001
4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1H-quinolin-2-one
CID 139717318
7-(ethylamino)-3-hexoxy-4-methoxy-1H-quinolin-2-one
CID 23301146
(7-hexoxy-4-methoxy-2-oxo-1H-quinolin-3-yl) acetate
CID 139718077
4-butoxy-3-hydroxy-7-nitro-1H-quinolin-2-one
CID 23300637
4-butoxy-3-methoxy-7-nitro-1H-quinolin-2-one
CID 23300869
(4-hexoxy-2-oxo-1H-quinolin-3-yl) formate
CID 140979730
7-butoxy-4-methoxy-3-(3-methylbut-2-enoxy)-1H-quinolin-2-one
CID 139716963
4-(3,7-dimethylocta-2,6-dienoxy)-7-(ethylamino)-3-hexoxy-1H-quinolin-2-one
CID 54040035

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-7-hydroxy-3-octoxy-1H-quinolin-2-one?
The IUPAC name of 4-butoxy-7-hydroxy-3-octoxy-1H-quinolin-2-one (CID 139718292) is 4-butoxy-7-hydroxy-3-octoxy-1H-quinolin-2-one.
What is the SMILES notation for 4-butoxy-7-hydroxy-3-octoxy-1H-quinolin-2-one?
The canonical SMILES for 4-butoxy-7-hydroxy-3-octoxy-1H-quinolin-2-one is CCCCCCCCOc1c(OCCCC)c2ccc(O)cc2[nH]c1=O.
What is the InChIKey of 4-butoxy-7-hydroxy-3-octoxy-1H-quinolin-2-one?
The InChIKey is OAKYFVFDYRGPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-3-5-7-8-9-10-14-26-20-19(25-13-6-4-2)17-12-11-16(23)15-18(17)22-21(20)24/h11-12,15,23H,3-10,13-14H2,1-2H3,(H,22,24).
What are the key properties of 4-butoxy-7-hydroxy-3-octoxy-1H-quinolin-2-one?
4-butoxy-7-hydroxy-3-octoxy-1H-quinolin-2-one has a molecular weight of 361.48 g/mol, XLogP of 5.15, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-7-hydroxy-3-octoxy-1H-quinolin-2-one is sourced from PubChem (CID 139718292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).