1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitroquinolin-2-one

C23H30N2O5 — CID 54713814

IUPAC1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitroquinolin-2-one
SMILESCCCCn1c(=O)c(OC/C=C(\C)CCC=C(C)C)c(O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C23H30N2O5/c1-5-6-13-24-20-15-18(25(28)29)10-11-19(20)21(26)22(23(24)27)30-14-12-17(4)9-7-8-16(2)3/h8,10-12,15,26H,5-7,9,13-14H2,1-4H3/b17-12+
InChIKeyBLSVWTJRUIXUHA-SFQUDFHCSA-N
MW414.50 g/mol
LogP5.49
Rot. Bonds10

About 1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitroquinolin-2-one

1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitroquinolin-2-one (PubChem CID 54713814) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is 1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitroquinolin-2-one.

Molecular Properties

Compound Name1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitroquinolin-2-one
PubChem CID54713814
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitroquinolin-2-one
SMILESCCCCn1c(=O)c(OC/C=C(\C)CCC=C(C)C)c(O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C23H30N2O5/c1-5-6-13-24-20-15-18(25(28)29)10-11-19(20)21(26)22(23(24)27)30-14-12-17(4)9-7-8-16(2)3/h8,10-12,15,26H,5-7,9,13-14H2,1-4H3/b17-12+
InChIKeyBLSVWTJRUIXUHA-SFQUDFHCSA-N
XLogP5.49
TPSA94.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 55.49
H-Bond Donors ≤ 51
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'}

Analyze 1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitroquinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-butyl-3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-7-nitroquinolin-2-one
CID 54732578
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitro-1-octylquinolin-2-one
CID 54713836
4-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-7-nitro-1-octylquinolin-2-one
CID 54549871
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23300964
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
CID 70248210
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-7-nitro-3-prop-2-enoxyquinolin-2-one
CID 23300954
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-3-propan-2-yloxyquinolin-2-one
CID 23300288
3-butoxy-4-(3,7-dimethylocta-2,6-dienoxy)-1-ethyl-7-nitroquinolin-2-one
CID 54291038
4-butoxy-3-(3,7-dimethylocta-2,6-dienoxy)-1-methyl-7-nitroquinolin-2-one
CID 54204694
4-(3-methylbut-2-enoxy)-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23301029
7-butoxy-1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxyquinolin-2-one
CID 139718091
3-butoxy-1-hexyl-4-(3-methylbut-2-enoxy)-7-nitroquinolin-2-one
CID 23300817

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitroquinolin-2-one?
The IUPAC name of 1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitroquinolin-2-one (CID 54713814) is 1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitroquinolin-2-one.
What is the SMILES notation for 1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitroquinolin-2-one?
The canonical SMILES for 1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitroquinolin-2-one is CCCCn1c(=O)c(OC/C=C(\C)CCC=C(C)C)c(O)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitroquinolin-2-one?
The InChIKey is BLSVWTJRUIXUHA-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-5-6-13-24-20-15-18(25(28)29)10-11-19(20)21(26)22(23(24)27)30-14-12-17(4)9-7-8-16(2)3/h8,10-12,15,26H,5-7,9,13-14H2,1-4H3/b17-12+.
What are the key properties of 1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitroquinolin-2-one?
1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitroquinolin-2-one has a molecular weight of 414.50 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-nitroquinolin-2-one is sourced from PubChem (CID 54713814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).