[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate

C22H22N2O5 — CID 7270769

IUPAC[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCOc1ccc(C(=O)[C@H](C)OC(=O)c2nn(CC)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H22N2O5/c1-4-24-21(26)18-9-7-6-8-17(18)19(23-24)22(27)29-14(3)20(25)15-10-12-16(13-11-15)28-5-2/h6-14H,4-5H2,1-3H3/t14-/m0/s1
InChIKeyVPSBQIIKJNUQHT-AWEZNQCLSA-N
MW394.43 g/mol
LogP3.24
Rot. Bonds7

About [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate

[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate (PubChem CID 7270769) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate
PubChem CID7270769
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCOc1ccc(C(=O)[C@H](C)OC(=O)c2nn(CC)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H22N2O5/c1-4-24-21(26)18-9-7-6-8-17(18)19(23-24)22(27)29-14(3)20(25)15-10-12-16(13-11-15)28-5-2/h6-14H,4-5H2,1-3H3/t14-/m0/s1
InChIKeyVPSBQIIKJNUQHT-AWEZNQCLSA-N
XLogP3.24
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486684
[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 25407497
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898323
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 55418514
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675154
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 2606590
N-(4-ethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 4815668
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 40829564
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7190070
(4-propanoylphenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7688803
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 42966055
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 7222135

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate (CID 7270769) is [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate is CCOc1ccc(C(=O)[C@H](C)OC(=O)c2nn(CC)c(=O)c3ccccc23)cc1.
What is the InChIKey of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The InChIKey is VPSBQIIKJNUQHT-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-4-24-21(26)18-9-7-6-8-17(18)19(23-24)22(27)29-14(3)20(25)15-10-12-16(13-11-15)28-5-2/h6-14H,4-5H2,1-3H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate?
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7270769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).