(2,4-dimethylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C20H20N2O3 — CID 51146939

IUPAC(2,4-dimethylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCc1ccc(OC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c(C)c1
InChIInChI=1S/C20H20N2O3/c1-12(2)22-19(23)16-8-6-5-7-15(16)18(21-22)20(24)25-17-10-9-13(3)11-14(17)4/h5-12H,1-4H3
InChIKeyMVBYOKSPAHMIRN-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.81
Rot. Bonds3

About (2,4-dimethylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

(2,4-dimethylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 51146939) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID51146939
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(2,4-dimethylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCc1ccc(OC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c(C)c1
InChIInChI=1S/C20H20N2O3/c1-12(2)22-19(23)16-8-6-5-7-15(16)18(21-22)20(24)25-17-10-9-13(3)11-14(17)4/h5-12H,1-4H3
InChIKeyMVBYOKSPAHMIRN-UHFFFAOYSA-N
XLogP3.81
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 78776939
(2-methoxyphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 51149613
2-(4-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3908991
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 5027890
(1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 4541590
(3,3-dimethyl-2-oxobutyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3641135
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46818084
N-(4-methylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2664740
2-(3-methylbutoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 87044428
N-(4-methyl-2-pyridinyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78794453
[4-(1,3-dithiolan-2-yl)phenyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 71944363
(3-methyl-1-benzofuran-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 86953820

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of (2,4-dimethylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 51146939) is (2,4-dimethylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for (2,4-dimethylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for (2,4-dimethylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is Cc1ccc(OC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is MVBYOKSPAHMIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-12(2)22-19(23)16-8-6-5-7-15(16)18(21-22)20(24)25-17-10-9-13(3)11-14(17)4/h5-12H,1-4H3.
What are the key properties of (2,4-dimethylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
(2,4-dimethylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 51146939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).