3-butoxy-4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-7-nitroquinolin-2-one

C25H34N2O5 — CID 54291038

IUPAC3-butoxy-4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-7-nitroquinolin-2-one
SMILESCCCCOc1c(OCC=C(C)CCC=C(C)C)c2ccc([N+](=O)[O-])cc2n(CC)c1=O
InChIInChI=1S/C25H34N2O5/c1-6-8-15-31-24-23(32-16-14-19(5)11-9-10-18(3)4)21-13-12-20(27(29)30)17-22(21)26(7-2)25(24)28/h10,12-14,17H,6-9,11,15-16H2,1-5H3
InChIKeyRXNOBBSJPJTVMF-UHFFFAOYSA-N
MW442.56 g/mol
LogP6.18
Rot. Bonds12

About 3-butoxy-4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-7-nitroquinolin-2-one

3-butoxy-4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-7-nitroquinolin-2-one (PubChem CID 54291038) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-butoxy-4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-7-nitroquinolin-2-one.

Molecular Properties

Compound Name3-butoxy-4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-7-nitroquinolin-2-one
PubChem CID54291038
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name3-butoxy-4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-7-nitroquinolin-2-one
SMILESCCCCOc1c(OCC=C(C)CCC=C(C)C)c2ccc([N+](=O)[O-])cc2n(CC)c1=O
InChIInChI=1S/C25H34N2O5/c1-6-8-15-31-24-23(32-16-14-19(5)11-9-10-18(3)4)21-13-12-20(27(29)30)17-22(21)26(7-2)25(24)28/h10,12-14,17H,6-9,11,15-16H2,1-5H3
InChIKeyRXNOBBSJPJTVMF-UHFFFAOYSA-N
XLogP6.18
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-(dimethylamino)-4-methoxy-1-methylquinolin-2(1H)-one
CID 660402
N-cyclohexyl-2-[(1-ethyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]-N-methylacetamide
CID 3239727
2-[(1-ethyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]-N,N-dipropylacetamide
CID 5309223
N-benzyl-N-ethyl-2-(1-ethyl-2-oxoquinolin-4-yl)oxyacetamide
CID 9551324
N-benzyl-N-methyl-2-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]acetamide
CID 9551325
4-(2-azepan-1-yl-2-oxoethoxy)-1-ethylquinolin-2(1H)-one
CID 3242133
4-[2-(2-Ethylpiperidin-1-yl)-2-oxoethoxy]-1-methylquinolin-2-one
CID 5308625
1-Ethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)quinolin-2-one
CID 5309821
2-[(1-Ethyl-2-oxo-1,2-dihydro-4-quinolinyl)oxy]-N-(4-isopropylphenyl)-N-propylacetamide
CID 16008114
1-Methyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)quinolin-2-one
CID 6622280
2-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]-N-(2-methylphenyl)-N-propylacetamide
CID 6622453
1-Ethyl-4-[2-(2-methylpiperidin-1-yl)-2-oxoethoxy]quinolin-2-one
CID 6622489

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-7-nitroquinolin-2-one?
The IUPAC name of 3-butoxy-4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-7-nitroquinolin-2-one (CID 54291038) is 3-butoxy-4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-7-nitroquinolin-2-one.
What is the SMILES notation for 3-butoxy-4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-7-nitroquinolin-2-one?
The canonical SMILES for 3-butoxy-4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-7-nitroquinolin-2-one is CCCCOc1c(OCC=C(C)CCC=C(C)C)c2ccc([N+](=O)[O-])cc2n(CC)c1=O.
What is the InChIKey of 3-butoxy-4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-7-nitroquinolin-2-one?
The InChIKey is RXNOBBSJPJTVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-6-8-15-31-24-23(32-16-14-19(5)11-9-10-18(3)4)21-13-12-20(27(29)30)17-22(21)26(7-2)25(24)28/h10,12-14,17H,6-9,11,15-16H2,1-5H3.
What are the key properties of 3-butoxy-4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-7-nitroquinolin-2-one?
3-butoxy-4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-7-nitroquinolin-2-one has a molecular weight of 442.56 g/mol, XLogP of 6.18, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-7-nitroquinolin-2-one is sourced from PubChem (CID 54291038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).