3-[4-(3-methylbutoxy)phenyl]-1-[(4-nitrophenyl)methoxy]-4-oxidoquinoxalin-4-ium-2-one

C26H25N3O6 — CID 2217718

IUPAC3-[4-(3-methylbutoxy)phenyl]-1-[(4-nitrophenyl)methoxy]-4-oxidoquinoxalin-4-ium-2-one
SMILESCC(C)CCOc1ccc(-c2c(=O)n(OCc3ccc([N+](=O)[O-])cc3)c3ccccc3[n+]2[O-])cc1
InChIInChI=1S/C26H25N3O6/c1-18(2)15-16-34-22-13-9-20(10-14-22)25-26(30)28(24-6-4-3-5-23(24)27(25)31)35-17-19-7-11-21(12-8-19)29(32)33/h3-14,18H,15-17H2,1-2H3
InChIKeyKUFCEKXZYNVGDG-UHFFFAOYSA-N
MW475.50 g/mol
LogP4.26
Rot. Bonds9

About 3-[4-(3-methylbutoxy)phenyl]-1-[(4-nitrophenyl)methoxy]-4-oxidoquinoxalin-4-ium-2-one

3-[4-(3-methylbutoxy)phenyl]-1-[(4-nitrophenyl)methoxy]-4-oxidoquinoxalin-4-ium-2-one (PubChem CID 2217718) has the molecular formula C26H25N3O6 and a molecular weight of 475.50 g/mol. Its IUPAC name is 3-[4-(3-methylbutoxy)phenyl]-1-[(4-nitrophenyl)methoxy]-4-oxidoquinoxalin-4-ium-2-one.

Molecular Properties

Compound Name3-[4-(3-methylbutoxy)phenyl]-1-[(4-nitrophenyl)methoxy]-4-oxidoquinoxalin-4-ium-2-one
PubChem CID2217718
Molecular FormulaC26H25N3O6
Molecular Weight475.50 g/mol
Exact Mass475.17
IUPAC Name3-[4-(3-methylbutoxy)phenyl]-1-[(4-nitrophenyl)methoxy]-4-oxidoquinoxalin-4-ium-2-one
SMILESCC(C)CCOc1ccc(-c2c(=O)n(OCc3ccc([N+](=O)[O-])cc3)c3ccccc3[n+]2[O-])cc1
InChIInChI=1S/C26H25N3O6/c1-18(2)15-16-34-22-13-9-20(10-14-22)25-26(30)28(24-6-4-3-5-23(24)27(25)31)35-17-19-7-11-21(12-8-19)29(32)33/h3-14,18H,15-17H2,1-2H3
InChIKeyKUFCEKXZYNVGDG-UHFFFAOYSA-N
XLogP4.26
TPSA110.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylbutoxy)phenyl]-1-[(4-nitrophenyl)methoxy]-4-oxidoquinoxalin-4-ium-2-one?
The IUPAC name of 3-[4-(3-methylbutoxy)phenyl]-1-[(4-nitrophenyl)methoxy]-4-oxidoquinoxalin-4-ium-2-one (CID 2217718) is 3-[4-(3-methylbutoxy)phenyl]-1-[(4-nitrophenyl)methoxy]-4-oxidoquinoxalin-4-ium-2-one.
What is the SMILES notation for 3-[4-(3-methylbutoxy)phenyl]-1-[(4-nitrophenyl)methoxy]-4-oxidoquinoxalin-4-ium-2-one?
The canonical SMILES for 3-[4-(3-methylbutoxy)phenyl]-1-[(4-nitrophenyl)methoxy]-4-oxidoquinoxalin-4-ium-2-one is CC(C)CCOc1ccc(-c2c(=O)n(OCc3ccc([N+](=O)[O-])cc3)c3ccccc3[n+]2[O-])cc1.
What is the InChIKey of 3-[4-(3-methylbutoxy)phenyl]-1-[(4-nitrophenyl)methoxy]-4-oxidoquinoxalin-4-ium-2-one?
The InChIKey is KUFCEKXZYNVGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6/c1-18(2)15-16-34-22-13-9-20(10-14-22)25-26(30)28(24-6-4-3-5-23(24)27(25)31)35-17-19-7-11-21(12-8-19)29(32)33/h3-14,18H,15-17H2,1-2H3.
What are the key properties of 3-[4-(3-methylbutoxy)phenyl]-1-[(4-nitrophenyl)methoxy]-4-oxidoquinoxalin-4-ium-2-one?
3-[4-(3-methylbutoxy)phenyl]-1-[(4-nitrophenyl)methoxy]-4-oxidoquinoxalin-4-ium-2-one has a molecular weight of 475.50 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylbutoxy)phenyl]-1-[(4-nitrophenyl)methoxy]-4-oxidoquinoxalin-4-ium-2-one is sourced from PubChem (CID 2217718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).