4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one

C22H22N2O3 — CID 10428730

IUPAC4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(c3ccccc3)C(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C22H22N2O3/c1-26-19-13-12-15(14-20(19)27-2)21-17-10-6-7-11-18(17)22(25)24(23-21)16-8-4-3-5-9-16/h3-9,12-14,17-18H,10-11H2,1-2H3
InChIKeySEWBUIWTHYNBNC-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.04
Rot. Bonds4

About 4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one

4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 10428730) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID10428730
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(c3ccccc3)C(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C22H22N2O3/c1-26-19-13-12-15(14-20(19)27-2)21-17-10-6-7-11-18(17)22(25)24(23-21)16-8-4-3-5-9-16/h3-9,12-14,17-18H,10-11H2,1-2H3
InChIKeySEWBUIWTHYNBNC-UHFFFAOYSA-N
XLogP4.04
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclohexyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11089927
4-(3,4-Dimethoxy-benzylidene)-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
CID 5386459
2-Benzyl-6-(3,4-dimethoxyphenyl)-4,5-dihydropyridazin-3-one
CID 10980260
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
4-[3-(2,3-Dimethoxy-phenyl)-1-phenyl-allylidene]-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
CID 5725368
6-(3,4-Dimethoxyphenyl)-2-phenyl-4,5-dihydropyridazin-3-one
CID 11109680
4-(3,4-diethoxyphenyl)-2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 9806003
2-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide
CID 9806981
(4aS,8aR)-2-benzyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 9951712
4-(3,4-dimethoxyphenyl)-2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 9956462
4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid
CID 10094457
4-(3-Chloro-4-methoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 10861494

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 10428730) is 4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(c3ccccc3)C(=O)C3CC=CCC23)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is SEWBUIWTHYNBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-26-19-13-12-15(14-20(19)27-2)21-17-10-6-7-11-18(17)22(25)24(23-21)16-8-4-3-5-9-16/h3-9,12-14,17-18H,10-11H2,1-2H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one?
4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 362.43 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 10428730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).