[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate

C20H18N2O4 — CID 8785197

IUPAC[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCCc1ccc(C(=O)[C@@H](C)OC(=O)c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C20H18N2O4/c1-3-13-8-10-14(11-9-13)18(23)12(2)26-20(25)17-15-6-4-5-7-16(15)19(24)22-21-17/h4-12H,3H2,1-2H3,(H,22,24)/t12-/m1/s1
InChIKeyWHMLSGKJDOYBFV-GFCCVEGCSA-N
MW350.37 g/mol
LogP2.91
Rot. Bonds5

About [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate

[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 8785197) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID8785197
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCCc1ccc(C(=O)[C@@H](C)OC(=O)c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C20H18N2O4/c1-3-13-8-10-14(11-9-13)18(23)12(2)26-20(25)17-15-6-4-5-7-16(15)19(24)22-21-17/h4-12H,3H2,1-2H3,(H,22,24)/t12-/m1/s1
InChIKeyWHMLSGKJDOYBFV-GFCCVEGCSA-N
XLogP2.91
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785243
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785250
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 25345206
(1-oxo-1-phenylpropan-2-yl) 1H-indazole-3-carboxylate
CID 16578204
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 42889391
N-(4-ethylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 756039
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786565
4-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239598
[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 42900397
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024135
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024179
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7540458

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate (CID 8785197) is [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate is CCc1ccc(C(=O)[C@@H](C)OC(=O)c2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is WHMLSGKJDOYBFV-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-3-13-8-10-14(11-9-13)18(23)12(2)26-20(25)17-15-6-4-5-7-16(15)19(24)22-21-17/h4-12H,3H2,1-2H3,(H,22,24)/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 8785197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).