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

C24H37NO4 — CID 139717871

IUPAC4-hexoxy-7-hydroxy-3-methoxy-1-octylquinolin-2-one
SMILESCCCCCCCCn1c(=O)c(OC)c(OCCCCCC)c2ccc(O)cc21
InChIInChI=1S/C24H37NO4/c1-4-6-8-10-11-12-16-25-21-18-19(26)14-15-20(21)22(23(28-3)24(25)27)29-17-13-9-7-5-2/h14-15,18,26H,4-13,16-17H2,1-3H3
InChIKeyJKPQWDOTZROTOL-UHFFFAOYSA-N
MW403.56 g/mol
LogP6.04
Rot. Bonds14

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

4-hexoxy-7-hydroxy-3-methoxy-1-octylquinolin-2-one (PubChem CID 139717871) has the molecular formula C24H37NO4 and a molecular weight of 403.56 g/mol. Its IUPAC name is 4-hexoxy-7-hydroxy-3-methoxy-1-octylquinolin-2-one.

Molecular Properties

Compound Name4-hexoxy-7-hydroxy-3-methoxy-1-octylquinolin-2-one
PubChem CID139717871
Molecular FormulaC24H37NO4
Molecular Weight403.56 g/mol
Exact Mass403.27
IUPAC Name4-hexoxy-7-hydroxy-3-methoxy-1-octylquinolin-2-one
SMILESCCCCCCCCn1c(=O)c(OC)c(OCCCCCC)c2ccc(O)cc21
InChIInChI=1S/C24H37NO4/c1-4-6-8-10-11-12-16-25-21-18-19(26)14-15-20(21)22(23(28-3)24(25)27)29-17-13-9-7-5-2/h14-15,18,26H,4-13,16-17H2,1-3H3
InChIKeyJKPQWDOTZROTOL-UHFFFAOYSA-N
XLogP6.04
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.56
LogP ≤ 56.04
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

3-butoxy-7-hydroxy-4-methoxy-1-octylquinolin-2-one
CID 139718323
3-hexoxy-4,7-dihydroxy-1-octylquinolin-2-one
CID 139718563
4-hexoxy-1-hexyl-3-methoxy-7-octoxyquinolin-2-one
CID 139716997
4-butoxy-1-hexyl-3,7-dimethoxyquinolin-2-one
CID 139717994
1-butyl-4,7-dihydroxy-3-octoxyquinolin-2-one
CID 139717591
3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139718046
4-hexoxy-3-methoxy-7-nitro-1-octylquinolin-2-one
CID 23300246
4-butoxy-1-hexyl-3-methoxy-7-phenylmethoxyquinolin-2-one
CID 139717303
4-butoxy-7-hydroxy-1-methyl-3-octoxyquinolin-2-one
CID 139717001
7-amino-3,4-dihexoxy-1-octylquinolin-2-one
CID 23300142
7-amino-4-hexoxy-1-hexyl-3-octoxyquinolin-2-one
CID 23300339
7-hydroxy-4-methoxy-3-octoxy-1-propan-2-ylquinolin-2-one
CID 139716993

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-7-hydroxy-3-methoxy-1-octylquinolin-2-one?
The IUPAC name of 4-hexoxy-7-hydroxy-3-methoxy-1-octylquinolin-2-one (CID 139717871) is 4-hexoxy-7-hydroxy-3-methoxy-1-octylquinolin-2-one.
What is the SMILES notation for 4-hexoxy-7-hydroxy-3-methoxy-1-octylquinolin-2-one?
The canonical SMILES for 4-hexoxy-7-hydroxy-3-methoxy-1-octylquinolin-2-one is CCCCCCCCn1c(=O)c(OC)c(OCCCCCC)c2ccc(O)cc21.
What is the InChIKey of 4-hexoxy-7-hydroxy-3-methoxy-1-octylquinolin-2-one?
The InChIKey is JKPQWDOTZROTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO4/c1-4-6-8-10-11-12-16-25-21-18-19(26)14-15-20(21)22(23(28-3)24(25)27)29-17-13-9-7-5-2/h14-15,18,26H,4-13,16-17H2,1-3H3.
What are the key properties of 4-hexoxy-7-hydroxy-3-methoxy-1-octylquinolin-2-one?
4-hexoxy-7-hydroxy-3-methoxy-1-octylquinolin-2-one has a molecular weight of 403.56 g/mol, XLogP of 6.04, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-7-hydroxy-3-methoxy-1-octylquinolin-2-one is sourced from PubChem (CID 139717871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).