4-butoxy-3-hexoxy-7-methoxy-1-methylquinolin-2-one

C21H31NO4 — CID 139717572

IUPAC4-butoxy-3-hexoxy-7-methoxy-1-methylquinolin-2-one
SMILESCCCCCCOc1c(OCCCC)c2ccc(OC)cc2n(C)c1=O
InChIInChI=1S/C21H31NO4/c1-5-7-9-10-14-26-20-19(25-13-8-6-2)17-12-11-16(24-4)15-18(17)22(3)21(20)23/h11-12,15H,5-10,13-14H2,1-4H3
InChIKeyPVGANLSXIZRIGF-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.69
Rot. Bonds11

About 4-butoxy-3-hexoxy-7-methoxy-1-methylquinolin-2-one

4-butoxy-3-hexoxy-7-methoxy-1-methylquinolin-2-one (PubChem CID 139717572) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 4-butoxy-3-hexoxy-7-methoxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name4-butoxy-3-hexoxy-7-methoxy-1-methylquinolin-2-one
PubChem CID139717572
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name4-butoxy-3-hexoxy-7-methoxy-1-methylquinolin-2-one
SMILESCCCCCCOc1c(OCCCC)c2ccc(OC)cc2n(C)c1=O
InChIInChI=1S/C21H31NO4/c1-5-7-9-10-14-26-20-19(25-13-8-6-2)17-12-11-16(24-4)15-18(17)22(3)21(20)23/h11-12,15H,5-10,13-14H2,1-4H3
InChIKeyPVGANLSXIZRIGF-UHFFFAOYSA-N
XLogP4.69
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.69
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
3,4,7-tributoxy-1-methylquinolin-2-one
CID 139717073
3,4-dimethoxy-1-methyl-7-octoxyquinolin-2-one
CID 139718425
3-butoxy-4-hydroxy-7-methoxy-1-methylquinolin-2-one
CID 139717157
4-butoxy-7-hydroxy-1-methyl-3-octoxyquinolin-2-one
CID 139717001
4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one
CID 139718009
4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718339
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-1-methyl-3-octoxyquinolin-2-one
CID 139717813
4-methoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718194
1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one
CID 139718256
4-butoxy-1-hexyl-3,7-dimethoxyquinolin-2-one
CID 139717994
7-amino-4-hexoxy-3-methoxy-1-methylquinolin-2-one
CID 23300684

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-hexoxy-7-methoxy-1-methylquinolin-2-one?
The IUPAC name of 4-butoxy-3-hexoxy-7-methoxy-1-methylquinolin-2-one (CID 139717572) is 4-butoxy-3-hexoxy-7-methoxy-1-methylquinolin-2-one.
What is the SMILES notation for 4-butoxy-3-hexoxy-7-methoxy-1-methylquinolin-2-one?
The canonical SMILES for 4-butoxy-3-hexoxy-7-methoxy-1-methylquinolin-2-one is CCCCCCOc1c(OCCCC)c2ccc(OC)cc2n(C)c1=O.
What is the InChIKey of 4-butoxy-3-hexoxy-7-methoxy-1-methylquinolin-2-one?
The InChIKey is PVGANLSXIZRIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-5-7-9-10-14-26-20-19(25-13-8-6-2)17-12-11-16(24-4)15-18(17)22(3)21(20)23/h11-12,15H,5-10,13-14H2,1-4H3.
What are the key properties of 4-butoxy-3-hexoxy-7-methoxy-1-methylquinolin-2-one?
4-butoxy-3-hexoxy-7-methoxy-1-methylquinolin-2-one has a molecular weight of 361.48 g/mol, XLogP of 4.69, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-hexoxy-7-methoxy-1-methylquinolin-2-one is sourced from PubChem (CID 139717572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).