[4-(10-oxido-10H-phenazin-10-ium-5-yl)phenyl] benzoate

C25H18N2O3 — CID 163630748

IUPAC[4-(10-oxido-10H-phenazin-10-ium-5-yl)phenyl] benzoate
SMILESO=C(Oc1ccc(N2c3ccccc3[NH+]([O-])c3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C25H18N2O3/c28-25(18-8-2-1-3-9-18)30-20-16-14-19(15-17-20)26-21-10-4-6-12-23(21)27(29)24-13-7-5-11-22(24)26/h1-17,27H
InChIKeyHVVOBEWUHDPPJR-UHFFFAOYSA-N
MW394.43 g/mol
LogP5.03
Rot. Bonds3

About [4-(10-oxido-10H-phenazin-10-ium-5-yl)phenyl] benzoate

[4-(10-oxido-10H-phenazin-10-ium-5-yl)phenyl] benzoate (PubChem CID 163630748) has the molecular formula C25H18N2O3 and a molecular weight of 394.43 g/mol. Its IUPAC name is [4-(10-oxido-10H-phenazin-10-ium-5-yl)phenyl] benzoate.

Molecular Properties

Compound Name[4-(10-oxido-10H-phenazin-10-ium-5-yl)phenyl] benzoate
PubChem CID163630748
Molecular FormulaC25H18N2O3
Molecular Weight394.43 g/mol
Exact Mass394.13
IUPAC Name[4-(10-oxido-10H-phenazin-10-ium-5-yl)phenyl] benzoate
SMILESO=C(Oc1ccc(N2c3ccccc3[NH+]([O-])c3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C25H18N2O3/c28-25(18-8-2-1-3-9-18)30-20-16-14-19(15-17-20)26-21-10-4-6-12-23(21)27(29)24-13-7-5-11-22(24)26/h1-17,27H
InChIKeyHVVOBEWUHDPPJR-UHFFFAOYSA-N
XLogP5.03
TPSA57.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(10-oxido-10H-phenazin-10-ium-5-yl)phenyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(10-oxido-10H-phenazin-10-ium-5-yl)phenyl] benzoate?
The IUPAC name of [4-(10-oxido-10H-phenazin-10-ium-5-yl)phenyl] benzoate (CID 163630748) is [4-(10-oxido-10H-phenazin-10-ium-5-yl)phenyl] benzoate.
What is the SMILES notation for [4-(10-oxido-10H-phenazin-10-ium-5-yl)phenyl] benzoate?
The canonical SMILES for [4-(10-oxido-10H-phenazin-10-ium-5-yl)phenyl] benzoate is O=C(Oc1ccc(N2c3ccccc3[NH+]([O-])c3ccccc32)cc1)c1ccccc1.
What is the InChIKey of [4-(10-oxido-10H-phenazin-10-ium-5-yl)phenyl] benzoate?
The InChIKey is HVVOBEWUHDPPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O3/c28-25(18-8-2-1-3-9-18)30-20-16-14-19(15-17-20)26-21-10-4-6-12-23(21)27(29)24-13-7-5-11-22(24)26/h1-17,27H.
What are the key properties of [4-(10-oxido-10H-phenazin-10-ium-5-yl)phenyl] benzoate?
[4-(10-oxido-10H-phenazin-10-ium-5-yl)phenyl] benzoate has a molecular weight of 394.43 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(10-oxido-10H-phenazin-10-ium-5-yl)phenyl] benzoate is sourced from PubChem (CID 163630748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).