[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate

C21H20N2O4 — CID 2704448

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)cc1C
InChIInChI=1S/C21H20N2O4/c1-12-9-14(3)17(10-13(12)2)18(24)11-27-21(26)19-15-7-5-6-8-16(15)20(25)23(4)22-19/h5-10H,11H2,1-4H3
InChIKeyBLCURZSPVYAIAT-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.90
Rot. Bonds4

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 2704448) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID2704448
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)cc1C
InChIInChI=1S/C21H20N2O4/c1-12-9-14(3)17(10-13(12)2)18(24)11-27-21(26)19-15-7-5-6-8-16(15)20(25)23(4)22-19/h5-10H,11H2,1-4H3
InChIKeyBLCURZSPVYAIAT-UHFFFAOYSA-N
XLogP2.90
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 2704448) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate is Cc1cc(C)c(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is BLCURZSPVYAIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-12-9-14(3)17(10-13(12)2)18(24)11-27-21(26)19-15-7-5-6-8-16(15)20(25)23(4)22-19/h5-10H,11H2,1-4H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2704448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).