4-hexoxy-1-hexyl-3-methoxy-7-octoxyquinolin-2-one

C30H49NO4 — CID 139716997

IUPAC4-hexoxy-1-hexyl-3-methoxy-7-octoxyquinolin-2-one
SMILESCCCCCCCCOc1ccc2c(OCCCCCC)c(OC)c(=O)n(CCCCCC)c2c1
InChIInChI=1S/C30H49NO4/c1-5-8-11-14-15-18-22-34-25-19-20-26-27(24-25)31(21-16-12-9-6-2)30(32)29(33-4)28(26)35-23-17-13-10-7-3/h19-20,24H,5-18,21-23H2,1-4H3
InChIKeyVERFJAQFYUEVRI-UHFFFAOYSA-N
MW487.73 g/mol
LogP8.29
Rot. Bonds20

About 4-hexoxy-1-hexyl-3-methoxy-7-octoxyquinolin-2-one

4-hexoxy-1-hexyl-3-methoxy-7-octoxyquinolin-2-one (PubChem CID 139716997) has the molecular formula C30H49NO4 and a molecular weight of 487.73 g/mol. Its IUPAC name is 4-hexoxy-1-hexyl-3-methoxy-7-octoxyquinolin-2-one.

Molecular Properties

Compound Name4-hexoxy-1-hexyl-3-methoxy-7-octoxyquinolin-2-one
PubChem CID139716997
Molecular FormulaC30H49NO4
Molecular Weight487.73 g/mol
Exact Mass487.37
IUPAC Name4-hexoxy-1-hexyl-3-methoxy-7-octoxyquinolin-2-one
SMILESCCCCCCCCOc1ccc2c(OCCCCCC)c(OC)c(=O)n(CCCCCC)c2c1
InChIInChI=1S/C30H49NO4/c1-5-8-11-14-15-18-22-34-25-19-20-26-27(24-25)31(21-16-12-9-6-2)30(32)29(33-4)28(26)35-23-17-13-10-7-3/h19-20,24H,5-18,21-23H2,1-4H3
InChIKeyVERFJAQFYUEVRI-UHFFFAOYSA-N
XLogP8.29
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-1-hexyl-3,7-dimethoxyquinolin-2-one
CID 139717994
4-butoxy-1-hexyl-3-methoxy-7-phenylmethoxyquinolin-2-one
CID 139717303
4-hexoxy-7-hydroxy-3-methoxy-1-octylquinolin-2-one
CID 139717871
3,4-dimethoxy-1-methyl-7-octoxyquinolin-2-one
CID 139718425
3-butoxy-1-butyl-4,7-dimethoxyquinolin-2-one
CID 139718108
4-hexoxy-3-methoxy-7-nitro-1-octylquinolin-2-one
CID 23300246
4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718175
7-butoxy-3-hexoxy-4-methoxy-1-methylquinolin-2-one
CID 139717106
7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139717005
3,7-dimethoxy-1-octyl-4-propan-2-yloxyquinolin-2-one
CID 139717374
3-butoxy-7-hydroxy-4-methoxy-1-octylquinolin-2-one
CID 139718323
1-hexyl-3,4-dihydroxy-7-octoxyquinolin-2-one
CID 139718059

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-1-hexyl-3-methoxy-7-octoxyquinolin-2-one?
The IUPAC name of 4-hexoxy-1-hexyl-3-methoxy-7-octoxyquinolin-2-one (CID 139716997) is 4-hexoxy-1-hexyl-3-methoxy-7-octoxyquinolin-2-one.
What is the SMILES notation for 4-hexoxy-1-hexyl-3-methoxy-7-octoxyquinolin-2-one?
The canonical SMILES for 4-hexoxy-1-hexyl-3-methoxy-7-octoxyquinolin-2-one is CCCCCCCCOc1ccc2c(OCCCCCC)c(OC)c(=O)n(CCCCCC)c2c1.
What is the InChIKey of 4-hexoxy-1-hexyl-3-methoxy-7-octoxyquinolin-2-one?
The InChIKey is VERFJAQFYUEVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49NO4/c1-5-8-11-14-15-18-22-34-25-19-20-26-27(24-25)31(21-16-12-9-6-2)30(32)29(33-4)28(26)35-23-17-13-10-7-3/h19-20,24H,5-18,21-23H2,1-4H3.
What are the key properties of 4-hexoxy-1-hexyl-3-methoxy-7-octoxyquinolin-2-one?
4-hexoxy-1-hexyl-3-methoxy-7-octoxyquinolin-2-one has a molecular weight of 487.73 g/mol, XLogP of 8.29, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-1-hexyl-3-methoxy-7-octoxyquinolin-2-one is sourced from PubChem (CID 139716997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).