2-(4-nitrophenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone

C26H23N5O4 — CID 6404186

IUPAC2-(4-nitrophenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C26H23N5O4/c32-24(18-35-21-12-10-20(11-13-21)31(33)34)29-14-16-30(17-15-29)26-23-9-5-4-8-22(23)25(27-28-26)19-6-2-1-3-7-19/h1-13H,14-18H2
InChIKeyPVJUCSOYEJNSRU-UHFFFAOYSA-N
MW469.50 g/mol
LogP3.93
Rot. Bonds6

About 2-(4-nitrophenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone

2-(4-nitrophenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone (PubChem CID 6404186) has the molecular formula C26H23N5O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-nitrophenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
PubChem CID6404186
Molecular FormulaC26H23N5O4
Molecular Weight469.50 g/mol
Exact Mass469.18
IUPAC Name2-(4-nitrophenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C26H23N5O4/c32-24(18-35-21-12-10-20(11-13-21)31(33)34)29-14-16-30(17-15-29)26-23-9-5-4-8-22(23)25(27-28-26)19-6-2-1-3-7-19/h1-13H,14-18H2
InChIKeyPVJUCSOYEJNSRU-UHFFFAOYSA-N
XLogP3.93
TPSA101.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(4-nitrophenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

2-p-Tolyloxy-1-[4-(4-p-tolyl-phthalazin-1-yl)-piperazin-1-yl]-ethanone
CID 6407401
N-Methyl-2-[4-(4-methyl-phthalazin-1-ylamino)-phenoxy]-acetamide
CID 16682703
2-Phenoxy-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 662606
2-(4-Methoxyphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 662795
N,N-diethyl-2-{4-[4-(piperidin-1-yl)phthalazin-1-yl]phenoxy}acetamide
CID 3246775
1-[4-[4-(4-Methylphenyl)phthalazin-1-yl]piperazin-1-yl]-2-phenoxyethanone
CID 6407344
2-(4-Methylphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 2951748
2-(4-Methoxyphenoxy)-1-{4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl}ethanone
CID 6407386
2-m-Tolyloxy-1-[4-(4-p-tolyl-phthalazin-1-yl)-piperazin-1-yl]-ethanone
CID 6407399
2-(3-Methylphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 6413140
1-(Piperidin-1-yl)-2-(4-(4-(piperidin-1-yl)phthalazin-1-yl)phenoxy)ethanone
CID 661759
N-(4-methoxyphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine
CID 2937137

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-nitrophenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone (CID 6404186) is 2-(4-nitrophenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-nitrophenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-nitrophenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone is O=C(COc1ccc([N+](=O)[O-])cc1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1.
What is the InChIKey of 2-(4-nitrophenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone?
The InChIKey is PVJUCSOYEJNSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4/c32-24(18-35-21-12-10-20(11-13-21)31(33)34)29-14-16-30(17-15-29)26-23-9-5-4-8-22(23)25(27-28-26)19-6-2-1-3-7-19/h1-13H,14-18H2.
What are the key properties of 2-(4-nitrophenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone?
2-(4-nitrophenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone has a molecular weight of 469.50 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 6404186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).