4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one

C16H18N2O3 — CID 22337182

IUPAC4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
SMILESCOc1ccc(C2=NNC(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C16H18N2O3/c1-20-13-8-7-10(9-14(13)21-2)15-11-5-3-4-6-12(11)16(19)18-17-15/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,18,19)
InChIKeyMRBFFQVXMIGKST-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.12
Rot. Bonds3

About 4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one

4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one (PubChem CID 22337182) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
PubChem CID22337182
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
SMILESCOc1ccc(C2=NNC(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C16H18N2O3/c1-20-13-8-7-10(9-14(13)21-2)15-11-5-3-4-6-12(11)16(19)18-17-15/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,18,19)
InChIKeyMRBFFQVXMIGKST-UHFFFAOYSA-N
XLogP2.12
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3(2H)-Pyridazinone, 4,5-dihydro-6-(4-propoxyphenyl)-
CID 217732
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 6895403
2-(5-Bromo-pentyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 22337167
2-Cycloheptyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 10068486
2-Cyclooctyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11058378
2-Cyclohexyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11089927
2-Cycloheptyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11122701
2-Cyclopentyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11824398
(4aS,8aR)-2-cycloheptyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 24841825
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135484238
12,13-Dimethoxy-8,8-dimethyl-3,4,7-triazatricyclo[8.4.0.0(2,6)]tetradeca-1(10),2,6,11,13-pentaen-5-one
CID 701785
cis-4-(3,4-Dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 10935039

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one (CID 22337182) is 4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one is COc1ccc(C2=NNC(=O)C3CC=CCC23)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
The InChIKey is MRBFFQVXMIGKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-20-13-8-7-10(9-14(13)21-2)15-11-5-3-4-6-12(11)16(19)18-17-15/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one has a molecular weight of 286.33 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 22337182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).