4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one

C26H16N4O6 — CID 71358092

IUPAC4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H16N4O6/c31-26-24-4-2-1-3-23(24)25(27-28(26)18-7-9-19(10-8-18)29(32)33)17-5-13-21(14-6-17)36-22-15-11-20(12-16-22)30(34)35/h1-16H
InChIKeyWPQKZHQRJOIRAT-UHFFFAOYSA-N
MW480.44 g/mol
LogP5.66
Rot. Bonds6

About 4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one

4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one (PubChem CID 71358092) has the molecular formula C26H16N4O6 and a molecular weight of 480.44 g/mol. Its IUPAC name is 4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one.

Molecular Properties

Compound Name4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one
PubChem CID71358092
Molecular FormulaC26H16N4O6
Molecular Weight480.44 g/mol
Exact Mass480.11
IUPAC Name4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H16N4O6/c31-26-24-4-2-1-3-23(24)25(27-28(26)18-7-9-19(10-8-18)29(32)33)17-5-13-21(14-6-17)36-22-15-11-20(12-16-22)30(34)35/h1-16H
InChIKeyWPQKZHQRJOIRAT-UHFFFAOYSA-N
XLogP5.66
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.44
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one 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-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one?
The IUPAC name of 4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one (CID 71358092) is 4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one.
What is the SMILES notation for 4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one?
The canonical SMILES for 4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one is O=c1c2ccccc2c(-c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)nn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one?
The InChIKey is WPQKZHQRJOIRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N4O6/c31-26-24-4-2-1-3-23(24)25(27-28(26)18-7-9-19(10-8-18)29(32)33)17-5-13-21(14-6-17)36-22-15-11-20(12-16-22)30(34)35/h1-16H.
What are the key properties of 4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one?
4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one has a molecular weight of 480.44 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one is sourced from PubChem (CID 71358092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).