3-butoxy-7-hydroxy-4-methoxy-1-octylquinolin-2-one

C22H33NO4 — CID 139718323

IUPAC3-butoxy-7-hydroxy-4-methoxy-1-octylquinolin-2-one
SMILESCCCCCCCCn1c(=O)c(OCCCC)c(OC)c2ccc(O)cc21
InChIInChI=1S/C22H33NO4/c1-4-6-8-9-10-11-14-23-19-16-17(24)12-13-18(19)20(26-3)21(22(23)25)27-15-7-5-2/h12-13,16,24H,4-11,14-15H2,1-3H3
InChIKeyJMJKKRPCOASVOB-UHFFFAOYSA-N
MW375.51 g/mol
LogP5.26
Rot. Bonds12

About 3-butoxy-7-hydroxy-4-methoxy-1-octylquinolin-2-one

3-butoxy-7-hydroxy-4-methoxy-1-octylquinolin-2-one (PubChem CID 139718323) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is 3-butoxy-7-hydroxy-4-methoxy-1-octylquinolin-2-one.

Molecular Properties

Compound Name3-butoxy-7-hydroxy-4-methoxy-1-octylquinolin-2-one
PubChem CID139718323
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name3-butoxy-7-hydroxy-4-methoxy-1-octylquinolin-2-one
SMILESCCCCCCCCn1c(=O)c(OCCCC)c(OC)c2ccc(O)cc21
InChIInChI=1S/C22H33NO4/c1-4-6-8-9-10-11-14-23-19-16-17(24)12-13-18(19)20(26-3)21(22(23)25)27-15-7-5-2/h12-13,16,24H,4-11,14-15H2,1-3H3
InChIKeyJMJKKRPCOASVOB-UHFFFAOYSA-N
XLogP5.26
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hexoxy-7-hydroxy-3-methoxy-1-octylquinolin-2-one
CID 139717871
3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139718046
3-hexoxy-4,7-dihydroxy-1-octylquinolin-2-one
CID 139718563
4-butoxy-1-hexyl-3,7-dimethoxyquinolin-2-one
CID 139717994
1-butyl-4,7-dihydroxy-3-octoxyquinolin-2-one
CID 139717591
3-butoxy-1-butyl-4,7-dimethoxyquinolin-2-one
CID 139718108
4-hexoxy-1-hexyl-3-methoxy-7-octoxyquinolin-2-one
CID 139716997
4-butoxy-7-hydroxy-1-methyl-3-octoxyquinolin-2-one
CID 139717001
7-hydroxy-4-methoxy-3-octoxy-1-propan-2-ylquinolin-2-one
CID 139716993
4-butoxy-1-hexyl-3-methoxy-7-phenylmethoxyquinolin-2-one
CID 139717303
7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139717005
7-amino-3,4-dihexoxy-1-octylquinolin-2-one
CID 23300142

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-7-hydroxy-4-methoxy-1-octylquinolin-2-one?
The IUPAC name of 3-butoxy-7-hydroxy-4-methoxy-1-octylquinolin-2-one (CID 139718323) is 3-butoxy-7-hydroxy-4-methoxy-1-octylquinolin-2-one.
What is the SMILES notation for 3-butoxy-7-hydroxy-4-methoxy-1-octylquinolin-2-one?
The canonical SMILES for 3-butoxy-7-hydroxy-4-methoxy-1-octylquinolin-2-one is CCCCCCCCn1c(=O)c(OCCCC)c(OC)c2ccc(O)cc21.
What is the InChIKey of 3-butoxy-7-hydroxy-4-methoxy-1-octylquinolin-2-one?
The InChIKey is JMJKKRPCOASVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4/c1-4-6-8-9-10-11-14-23-19-16-17(24)12-13-18(19)20(26-3)21(22(23)25)27-15-7-5-2/h12-13,16,24H,4-11,14-15H2,1-3H3.
What are the key properties of 3-butoxy-7-hydroxy-4-methoxy-1-octylquinolin-2-one?
3-butoxy-7-hydroxy-4-methoxy-1-octylquinolin-2-one has a molecular weight of 375.51 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-7-hydroxy-4-methoxy-1-octylquinolin-2-one is sourced from PubChem (CID 139718323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).