[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

C21H20N2O4 — CID 7251285

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCc1cc(C)c(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1C
InChIInChI=1S/C21H20N2O4/c1-12-8-14(3)17(9-13(12)2)19(24)11-27-20(25)10-18-15-6-4-5-7-16(15)21(26)23-22-18/h4-9H,10-11H2,1-3H3,(H,23,26)
InChIKeyPUPNFOWWQMOSRL-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.82
Rot. Bonds5

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 7251285) 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] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID7251285
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCc1cc(C)c(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1C
InChIInChI=1S/C21H20N2O4/c1-12-8-14(3)17(9-13(12)2)19(24)11-27-20(25)10-18-15-6-4-5-7-16(15)21(26)23-22-18/h4-9H,10-11H2,1-3H3,(H,23,26)
InChIKeyPUPNFOWWQMOSRL-UHFFFAOYSA-N
XLogP2.82
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 7251285) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is Cc1cc(C)c(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is PUPNFOWWQMOSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-12-8-14(3)17(9-13(12)2)19(24)11-27-20(25)10-18-15-6-4-5-7-16(15)21(26)23-22-18/h4-9H,10-11H2,1-3H3,(H,23,26).
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 364.40 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 7251285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).