3,4,7-tributoxy-1-methylquinolin-2-one

C22H33NO4 — CID 139717073

IUPAC3,4,7-tributoxy-1-methylquinolin-2-one
SMILESCCCCOc1ccc2c(OCCCC)c(OCCCC)c(=O)n(C)c2c1
InChIInChI=1S/C22H33NO4/c1-5-8-13-25-17-11-12-18-19(16-17)23(4)22(24)21(27-15-10-7-3)20(18)26-14-9-6-2/h11-12,16H,5-10,13-15H2,1-4H3
InChIKeyXHFROTYZXJTGAU-UHFFFAOYSA-N
MW375.51 g/mol
LogP5.08
Rot. Bonds12

About 3,4,7-tributoxy-1-methylquinolin-2-one

3,4,7-tributoxy-1-methylquinolin-2-one (PubChem CID 139717073) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is 3,4,7-tributoxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name3,4,7-tributoxy-1-methylquinolin-2-one
PubChem CID139717073
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name3,4,7-tributoxy-1-methylquinolin-2-one
SMILESCCCCOc1ccc2c(OCCCC)c(OCCCC)c(=O)n(C)c2c1
InChIInChI=1S/C22H33NO4/c1-5-8-13-25-17-11-12-18-19(16-17)23(4)22(24)21(27-15-10-7-3)20(18)26-14-9-6-2/h11-12,16H,5-10,13-15H2,1-4H3
InChIKeyXHFROTYZXJTGAU-UHFFFAOYSA-N
XLogP5.08
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.08
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

7-butoxy-3-hexoxy-4-methoxy-1-methylquinolin-2-one
CID 139717106
4-butoxy-3-hexoxy-7-methoxy-1-methylquinolin-2-one
CID 139717572
4,7-dibutoxy-3-hydroxy-1-methylquinolin-2-one
CID 139716939
4-butoxy-1-methyl-3,7-bis(phenylmethoxy)quinolin-2-one
CID 139717135
3,4-dimethoxy-1-methyl-7-octoxyquinolin-2-one
CID 139718425
4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one
CID 139718009
4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718339
1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one
CID 139718256
4-butoxy-7-hydroxy-1-methyl-3-octoxyquinolin-2-one
CID 139717001
3-butoxy-4-hydroxy-7-methoxy-1-methylquinolin-2-one
CID 139717157
4-methoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718194
4-butoxy-7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-1-methylquinolin-2-one
CID 139716979

Frequently Asked Questions

What is the IUPAC name of 3,4,7-tributoxy-1-methylquinolin-2-one?
The IUPAC name of 3,4,7-tributoxy-1-methylquinolin-2-one (CID 139717073) is 3,4,7-tributoxy-1-methylquinolin-2-one.
What is the SMILES notation for 3,4,7-tributoxy-1-methylquinolin-2-one?
The canonical SMILES for 3,4,7-tributoxy-1-methylquinolin-2-one is CCCCOc1ccc2c(OCCCC)c(OCCCC)c(=O)n(C)c2c1.
What is the InChIKey of 3,4,7-tributoxy-1-methylquinolin-2-one?
The InChIKey is XHFROTYZXJTGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4/c1-5-8-13-25-17-11-12-18-19(16-17)23(4)22(24)21(27-15-10-7-3)20(18)26-14-9-6-2/h11-12,16H,5-10,13-15H2,1-4H3.
What are the key properties of 3,4,7-tributoxy-1-methylquinolin-2-one?
3,4,7-tributoxy-1-methylquinolin-2-one has a molecular weight of 375.51 g/mol, XLogP of 5.08, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7-tributoxy-1-methylquinolin-2-one is sourced from PubChem (CID 139717073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).