3,4,5-trihydroxy-N-[3-[(E)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]benzamide

C23H17N3O6 — CID 135541452

IUPAC3,4,5-trihydroxy-N-[3-[(E)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]benzamide
SMILESO=C(Nc1cccc(/C(O)=C\c2nc3ccccc3[nH]c2=O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C23H17N3O6/c27-18(11-17-23(32)26-16-7-2-1-6-15(16)25-17)12-4-3-5-14(8-12)24-22(31)13-9-19(28)21(30)20(29)10-13/h1-11,27-30H,(H,24,31)(H,26,32)/b18-11+
InChIKeyRINRUTWJKCEKID-WOJGMQOQSA-N
MW431.40 g/mol
LogP3.35
Rot. Bonds4

About 3,4,5-trihydroxy-N-[3-[(E)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]benzamide

3,4,5-trihydroxy-N-[3-[(E)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]benzamide (PubChem CID 135541452) has the molecular formula C23H17N3O6 and a molecular weight of 431.40 g/mol. Its IUPAC name is 3,4,5-trihydroxy-N-[3-[(E)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]benzamide.

Molecular Properties

Compound Name3,4,5-trihydroxy-N-[3-[(E)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]benzamide
PubChem CID135541452
Molecular FormulaC23H17N3O6
Molecular Weight431.40 g/mol
Exact Mass431.11
IUPAC Name3,4,5-trihydroxy-N-[3-[(E)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]benzamide
SMILESO=C(Nc1cccc(/C(O)=C\c2nc3ccccc3[nH]c2=O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C23H17N3O6/c27-18(11-17-23(32)26-16-7-2-1-6-15(16)25-17)12-4-3-5-14(8-12)24-22(31)13-9-19(28)21(30)20(29)10-13/h1-11,27-30H,(H,24,31)(H,26,32)/b18-11+
InChIKeyRINRUTWJKCEKID-WOJGMQOQSA-N
XLogP3.35
TPSA155.77 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.40
LogP ≤ 53.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-N-[3-[(E)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]benzamide?
The IUPAC name of 3,4,5-trihydroxy-N-[3-[(E)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]benzamide (CID 135541452) is 3,4,5-trihydroxy-N-[3-[(E)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]benzamide.
What is the SMILES notation for 3,4,5-trihydroxy-N-[3-[(E)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]benzamide?
The canonical SMILES for 3,4,5-trihydroxy-N-[3-[(E)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]benzamide is O=C(Nc1cccc(/C(O)=C\c2nc3ccccc3[nH]c2=O)c1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 3,4,5-trihydroxy-N-[3-[(E)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]benzamide?
The InChIKey is RINRUTWJKCEKID-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H17N3O6/c27-18(11-17-23(32)26-16-7-2-1-6-15(16)25-17)12-4-3-5-14(8-12)24-22(31)13-9-19(28)21(30)20(29)10-13/h1-11,27-30H,(H,24,31)(H,26,32)/b18-11+.
What are the key properties of 3,4,5-trihydroxy-N-[3-[(E)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]benzamide?
3,4,5-trihydroxy-N-[3-[(E)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]benzamide has a molecular weight of 431.40 g/mol, XLogP of 3.35, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-N-[3-[(E)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]benzamide is sourced from PubChem (CID 135541452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).