1-(4-methoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)oxyphthalazine

C20H15N3O3 — CID 99630271

IUPAC1-(4-methoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)oxyphthalazine
SMILESCOc1ccc(-c2nnc(Oc3cccc[n+]3[O-])c3ccccc23)cc1
InChIInChI=1S/C20H15N3O3/c1-25-15-11-9-14(10-12-15)19-16-6-2-3-7-17(16)20(22-21-19)26-18-8-4-5-13-23(18)24/h2-13H,1H3
InChIKeyUUPZNENOZZNYJQ-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.73
Rot. Bonds4

About 1-(4-methoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)oxyphthalazine

1-(4-methoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)oxyphthalazine (PubChem CID 99630271) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)oxyphthalazine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)oxyphthalazine
PubChem CID99630271
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name1-(4-methoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)oxyphthalazine
SMILESCOc1ccc(-c2nnc(Oc3cccc[n+]3[O-])c3ccccc23)cc1
InChIInChI=1S/C20H15N3O3/c1-25-15-11-9-14(10-12-15)19-16-6-2-3-7-17(16)20(22-21-19)26-18-8-4-5-13-23(18)24/h2-13H,1H3
InChIKeyUUPZNENOZZNYJQ-UHFFFAOYSA-N
XLogP3.73
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(4-methoxyphenyl)phthalazin-1-yl]oxyphenyl]acetamide
CID 2885533
N-[4-[4-(4-methoxyphenyl)phthalazin-1-yl]oxyphenyl]benzamide
CID 2900595
iron;2-methoxy-1-oxidopyridin-1-ium
CID 175100499
1-(4-chlorophenyl)-4-(4-methylphenoxy)phthalazine
CID 6407120
1-(2-methoxy-4-methylphenoxy)-4-(4-methylphenyl)phthalazine
CID 6407636
mercury(2+);2-methoxy-1-oxidopyridin-1-ium;dichloride
CID 172885243
2-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenol
CID 135426072
4-[4-(4-methoxyphenyl)phthalazin-1-yl]morpholine
CID 6401297
1-(3-fluorophenoxy)-4-phenylphthalazine
CID 22011922
1-[(4-methoxyphenyl)methyl]-4-phenylphthalazine
CID 66731672
methyl 4-(4-methoxyphthalazin-1-yl)benzoate
CID 23993030
1-butoxy-4-(4-ethoxyphenyl)phthalazine
CID 6407038

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)oxyphthalazine?
The IUPAC name of 1-(4-methoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)oxyphthalazine (CID 99630271) is 1-(4-methoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)oxyphthalazine.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)oxyphthalazine?
The canonical SMILES for 1-(4-methoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)oxyphthalazine is COc1ccc(-c2nnc(Oc3cccc[n+]3[O-])c3ccccc23)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)oxyphthalazine?
The InChIKey is UUPZNENOZZNYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3/c1-25-15-11-9-14(10-12-15)19-16-6-2-3-7-17(16)20(22-21-19)26-18-8-4-5-13-23(18)24/h2-13H,1H3.
What are the key properties of 1-(4-methoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)oxyphthalazine?
1-(4-methoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)oxyphthalazine has a molecular weight of 345.36 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)oxyphthalazine is sourced from PubChem (CID 99630271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).