[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate

C21H20N2O5 — CID 2486684

IUPAC[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCCOc1ccc(C(=O)[C@@H](C)OC(=O)c2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H20N2O5/c1-4-27-15-11-9-14(10-12-15)19(24)13(2)28-21(26)18-16-7-5-6-8-17(16)20(25)23(3)22-18/h5-13H,4H2,1-3H3/t13-/m1/s1
InChIKeyZICFOQCVRPSTLK-CYBMUJFWSA-N
MW380.40 g/mol
LogP2.76
Rot. Bonds6

About [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate

[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 2486684) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID2486684
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCCOc1ccc(C(=O)[C@@H](C)OC(=O)c2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H20N2O5/c1-4-27-15-11-9-14(10-12-15)19(24)13(2)28-21(26)18-16-7-5-6-8-17(16)20(25)23(3)22-18/h5-13H,4H2,1-3H3/t13-/m1/s1
InChIKeyZICFOQCVRPSTLK-CYBMUJFWSA-N
XLogP2.76
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate
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[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
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[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2638807
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[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate
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[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675307
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 2606590
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2087488
(4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 8802715
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 2486684) is [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate is CCOc1ccc(C(=O)[C@@H](C)OC(=O)c2nn(C)c(=O)c3ccccc23)cc1.
What is the InChIKey of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is ZICFOQCVRPSTLK-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-4-27-15-11-9-14(10-12-15)19(24)13(2)28-21(26)18-16-7-5-6-8-17(16)20(25)23(3)22-18/h5-13H,4H2,1-3H3/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate?
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2486684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).