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

C27H38N2O5 — CID 54043247

IUPAC4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-3-(2-methylpentoxy)-7-nitroquinolin-2-one
SMILESCCCC(C)COc1c(OCC=C(C)CCC=C(C)C)c2ccc([N+](=O)[O-])cc2n(CC)c1=O
InChIInChI=1S/C27H38N2O5/c1-7-10-21(6)18-34-26-25(33-16-15-20(5)12-9-11-19(3)4)23-14-13-22(29(31)32)17-24(23)28(8-2)27(26)30/h11,13-15,17,21H,7-10,12,16,18H2,1-6H3
InChIKeyLNUWSNCJAKXMED-UHFFFAOYSA-N
MW470.61 g/mol
LogP6.82
Rot. Bonds13

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

4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-3-(2-methylpentoxy)-7-nitroquinolin-2-one (PubChem CID 54043247) has the molecular formula C27H38N2O5 and a molecular weight of 470.61 g/mol. Its IUPAC name is 4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-3-(2-methylpentoxy)-7-nitroquinolin-2-one.

Molecular Properties

Compound Name4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-3-(2-methylpentoxy)-7-nitroquinolin-2-one
PubChem CID54043247
Molecular FormulaC27H38N2O5
Molecular Weight470.61 g/mol
Exact Mass470.28
IUPAC Name4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-3-(2-methylpentoxy)-7-nitroquinolin-2-one
SMILESCCCC(C)COc1c(OCC=C(C)CCC=C(C)C)c2ccc([N+](=O)[O-])cc2n(CC)c1=O
InChIInChI=1S/C27H38N2O5/c1-7-10-21(6)18-34-26-25(33-16-15-20(5)12-9-11-19(3)4)23-14-13-22(29(31)32)17-24(23)28(8-2)27(26)30/h11,13-15,17,21H,7-10,12,16,18H2,1-6H3
InChIKeyLNUWSNCJAKXMED-UHFFFAOYSA-N
XLogP6.82
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

3-butoxy-4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-7-nitroquinolin-2-one
CID 54291038
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23300964
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-3-propan-2-yloxyquinolin-2-one
CID 23300288
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-7-nitro-3-prop-2-enoxyquinolin-2-one
CID 23300954
4-butoxy-3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-7-nitroquinolin-2-one
CID 54204694
1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitroquinolin-2-one
CID 54713814
1-butyl-3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-7-nitroquinolin-2-one
CID 54732578
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-7-nitro-3-propan-2-yloxyquinolin-2-one
CID 23300935
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
CID 70248210
4-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-7-nitro-1-octylquinolin-2-one
CID 54549871
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitro-1-octylquinolin-2-one
CID 54713836
1-hexyl-3-(2-methylpentoxy)-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one
CID 70251200

Frequently Asked Questions

What is the IUPAC name of 4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-3-(2-methylpentoxy)-7-nitroquinolin-2-one?
The IUPAC name of 4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-3-(2-methylpentoxy)-7-nitroquinolin-2-one (CID 54043247) is 4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-3-(2-methylpentoxy)-7-nitroquinolin-2-one.
What is the SMILES notation for 4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-3-(2-methylpentoxy)-7-nitroquinolin-2-one?
The canonical SMILES for 4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-3-(2-methylpentoxy)-7-nitroquinolin-2-one is CCCC(C)COc1c(OCC=C(C)CCC=C(C)C)c2ccc([N+](=O)[O-])cc2n(CC)c1=O.
What is the InChIKey of 4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-3-(2-methylpentoxy)-7-nitroquinolin-2-one?
The InChIKey is LNUWSNCJAKXMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O5/c1-7-10-21(6)18-34-26-25(33-16-15-20(5)12-9-11-19(3)4)23-14-13-22(29(31)32)17-24(23)28(8-2)27(26)30/h11,13-15,17,21H,7-10,12,16,18H2,1-6H3.
What are the key properties of 4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-3-(2-methylpentoxy)-7-nitroquinolin-2-one?
4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-3-(2-methylpentoxy)-7-nitroquinolin-2-one has a molecular weight of 470.61 g/mol, XLogP of 6.82, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-3-(2-methylpentoxy)-7-nitroquinolin-2-one is sourced from PubChem (CID 54043247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).