4-[(3,4-dimethoxyphenyl)methyl]-2H-phthalazin-1-one

C17H16N2O3 — CID 749966

IUPAC4-[(3,4-dimethoxyphenyl)methyl]-2H-phthalazin-1-one
SMILESCOc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1OC
InChIInChI=1S/C17H16N2O3/c1-21-15-8-7-11(10-16(15)22-2)9-14-12-5-3-4-6-13(12)17(20)19-18-14/h3-8,10H,9H2,1-2H3,(H,19,20)
InChIKeyMZTYHTIOAPBYFN-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.53
Rot. Bonds4

About 4-[(3,4-dimethoxyphenyl)methyl]-2H-phthalazin-1-one

4-[(3,4-dimethoxyphenyl)methyl]-2H-phthalazin-1-one (PubChem CID 749966) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methyl]-2H-phthalazin-1-one
PubChem CID749966
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name4-[(3,4-dimethoxyphenyl)methyl]-2H-phthalazin-1-one
SMILESCOc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1OC
InChIInChI=1S/C17H16N2O3/c1-21-15-8-7-11(10-16(15)22-2)9-14-12-5-3-4-6-13(12)17(20)19-18-14/h3-8,10H,9H2,1-2H3,(H,19,20)
InChIKeyMZTYHTIOAPBYFN-UHFFFAOYSA-N
XLogP2.53
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3,4-dimethoxyphenyl)methyl]-2H-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

Related Compounds

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 6895403
4-(3,4-Dimethoxy-phenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 22337182
7,8-Dimethoxy-1(2H)-phthalazinone
CID 663985
N'-[2-(3,4-dimethoxyphenyl)acetyl]benzohydrazide
CID 2083285
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
N-(2-(3,4-Dimethoxyphenyl)ethyl)-3,4-dihydro-3-methyl-4-oxo-1-phthalazineacetamide
CID 1072359
cis-4-(3,4-Dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 10935039
4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
CID 22337173
Cfm-2
CID 4377504
3,4-Dimethoxy-N'-(2-methyl-3-phenyl-2-propenylidene)benzohydrazide
CID 5411894
Benzoic (4-hydroxy-3-methoxybenzylidene)hydrazide
CID 135437609
2-[(E)-{2-[(3,4-dimethoxyphenyl)carbonyl]hydrazinylidene}methyl]benzoic acid
CID 6906996

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-2H-phthalazin-1-one (CID 749966) is 4-[(3,4-dimethoxyphenyl)methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methyl]-2H-phthalazin-1-one is COc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methyl]-2H-phthalazin-1-one?
The InChIKey is MZTYHTIOAPBYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-21-15-8-7-11(10-16(15)22-2)9-14-12-5-3-4-6-13(12)17(20)19-18-14/h3-8,10H,9H2,1-2H3,(H,19,20).
What are the key properties of 4-[(3,4-dimethoxyphenyl)methyl]-2H-phthalazin-1-one?
4-[(3,4-dimethoxyphenyl)methyl]-2H-phthalazin-1-one has a molecular weight of 296.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 749966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).