[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

C25H28N2O4 — CID 55325221

IUPAC[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)c(C)c(C)c1C
InChIInChI=1S/C25H28N2O4/c1-14(2)12-27-24(29)20-10-8-7-9-19(20)23(26-27)25(30)31-13-22(28)21-11-15(3)16(4)17(5)18(21)6/h7-11,14H,12-13H2,1-6H3
InChIKeyKTIWOFZGTHMLIW-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.33
Rot. Bonds6

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

[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (PubChem CID 55325221) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
PubChem CID55325221
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)c(C)c(C)c1C
InChIInChI=1S/C25H28N2O4/c1-14(2)12-27-24(29)20-10-8-7-9-19(20)23(26-27)25(30)31-13-22(28)21-11-15(3)16(4)17(5)18(21)6/h7-11,14H,12-13H2,1-6H3
InChIKeyKTIWOFZGTHMLIW-UHFFFAOYSA-N
XLogP4.33
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,3-dimethylbutyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 78850673
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 5027890
(2-morpholin-4-yl-2-oxoethyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500559
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500597
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500507
[2-(3-methoxyanilino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500568
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55400211
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500498
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55453807
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55365903
[2-(butylcarbamoylamino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946697
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325179

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (CID 55325221) is [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is Cc1cc(C(=O)COC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)c(C)c(C)c1C.
What is the InChIKey of [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is KTIWOFZGTHMLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-14(2)12-27-24(29)20-10-8-7-9-19(20)23(26-27)25(30)31-13-22(28)21-11-15(3)16(4)17(5)18(21)6/h7-11,14H,12-13H2,1-6H3.
What are the key properties of [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 55325221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).