(3,4-dimethylphenyl) 3-butyl-4-oxophthalazine-1-carboxylate

C21H22N2O3 — CID 9097297

IUPAC(3,4-dimethylphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)Oc2ccc(C)c(C)c2)c2ccccc2c1=O
InChIInChI=1S/C21H22N2O3/c1-4-5-12-23-20(24)18-9-7-6-8-17(18)19(22-23)21(25)26-16-11-10-14(2)15(3)13-16/h6-11,13H,4-5,12H2,1-3H3
InChIKeyMZNCBHOPCHUBTO-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.03
Rot. Bonds5

About (3,4-dimethylphenyl) 3-butyl-4-oxophthalazine-1-carboxylate

(3,4-dimethylphenyl) 3-butyl-4-oxophthalazine-1-carboxylate (PubChem CID 9097297) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 3-butyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
PubChem CID9097297
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(3,4-dimethylphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)Oc2ccc(C)c(C)c2)c2ccccc2c1=O
InChIInChI=1S/C21H22N2O3/c1-4-5-12-23-20(24)18-9-7-6-8-17(18)19(22-23)21(25)26-16-11-10-14(2)15(3)13-16/h6-11,13H,4-5,12H2,1-3H3
InChIKeyMZNCBHOPCHUBTO-UHFFFAOYSA-N
XLogP4.03
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.03
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

(3,4-dichlorophenyl) 3-hexyl-4-oxophthalazine-1-carboxylate
CID 7959542
(4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate
CID 7900858
(2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
CID 4796370
1,3-benzodioxol-5-yl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 8766410
2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167881
3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 42982120
[2-(dimethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167894
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167876
3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55568775
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8808406
[2-(2-methoxyethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167911
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2603100

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 3-butyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (3,4-dimethylphenyl) 3-butyl-4-oxophthalazine-1-carboxylate (CID 9097297) is (3,4-dimethylphenyl) 3-butyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (3,4-dimethylphenyl) 3-butyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (3,4-dimethylphenyl) 3-butyl-4-oxophthalazine-1-carboxylate is CCCCn1nc(C(=O)Oc2ccc(C)c(C)c2)c2ccccc2c1=O.
What is the InChIKey of (3,4-dimethylphenyl) 3-butyl-4-oxophthalazine-1-carboxylate?
The InChIKey is MZNCBHOPCHUBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-4-5-12-23-20(24)18-9-7-6-8-17(18)19(22-23)21(25)26-16-11-10-14(2)15(3)13-16/h6-11,13H,4-5,12H2,1-3H3.
What are the key properties of (3,4-dimethylphenyl) 3-butyl-4-oxophthalazine-1-carboxylate?
(3,4-dimethylphenyl) 3-butyl-4-oxophthalazine-1-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 3-butyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 9097297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).