[2-oxo-2-(4-propylphenyl)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate

C22H22N2O4 — CID 7189889

IUPAC[2-oxo-2-(4-propylphenyl)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCCc1ccc(C(=O)COC(=O)c2nn(CC)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H22N2O4/c1-3-7-15-10-12-16(13-11-15)19(25)14-28-22(27)20-17-8-5-6-9-18(17)21(26)24(4-2)23-20/h5-6,8-13H,3-4,7,14H2,1-2H3
InChIKeyMXYWLGLBEIWEJN-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.41
Rot. Bonds7

About [2-oxo-2-(4-propylphenyl)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate

[2-oxo-2-(4-propylphenyl)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate (PubChem CID 7189889) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is [2-oxo-2-(4-propylphenyl)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-propylphenyl)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
PubChem CID7189889
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name[2-oxo-2-(4-propylphenyl)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCCc1ccc(C(=O)COC(=O)c2nn(CC)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H22N2O4/c1-3-7-15-10-12-16(13-11-15)19(25)14-28-22(27)20-17-8-5-6-9-18(17)21(26)24(4-2)23-20/h5-6,8-13H,3-4,7,14H2,1-2H3
InChIKeyMXYWLGLBEIWEJN-UHFFFAOYSA-N
XLogP3.41
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 3922518
[2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 42966019
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2533328
[2-(4-benzamidophenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55378702
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 46814496
(4-methoxycarbonylphenyl)methyl 4-oxo-3-propylphthalazine-1-carboxylate
CID 2680368
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7628214
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502473
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502830
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7190191
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 42984427
[2-oxo-2-(2-phenylethylamino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502900

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propylphenyl)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-oxo-2-(4-propylphenyl)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate (CID 7189889) is [2-oxo-2-(4-propylphenyl)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-propylphenyl)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-oxo-2-(4-propylphenyl)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate is CCCc1ccc(C(=O)COC(=O)c2nn(CC)c(=O)c3ccccc23)cc1.
What is the InChIKey of [2-oxo-2-(4-propylphenyl)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The InChIKey is MXYWLGLBEIWEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-3-7-15-10-12-16(13-11-15)19(25)14-28-22(27)20-17-8-5-6-9-18(17)21(26)24(4-2)23-20/h5-6,8-13H,3-4,7,14H2,1-2H3.
What are the key properties of [2-oxo-2-(4-propylphenyl)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
[2-oxo-2-(4-propylphenyl)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propylphenyl)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7189889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).