[2-(4-methylanilino)-2-oxo-1-phenylethyl] 4-oxo-3H-phthalazine-1-carboxylate

C24H19N3O4 — CID 55442099

IUPAC[2-(4-methylanilino)-2-oxo-1-phenylethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCc1ccc(NC(=O)C(OC(=O)c2n[nH]c(=O)c3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C24H19N3O4/c1-15-11-13-17(14-12-15)25-23(29)21(16-7-3-2-4-8-16)31-24(30)20-18-9-5-6-10-19(18)22(28)27-26-20/h2-14,21H,1H3,(H,25,29)(H,27,28)
InChIKeyWGSVQFWFEASNHY-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.77
Rot. Bonds5

About [2-(4-methylanilino)-2-oxo-1-phenylethyl] 4-oxo-3H-phthalazine-1-carboxylate

[2-(4-methylanilino)-2-oxo-1-phenylethyl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 55442099) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxo-1-phenylethyl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxo-1-phenylethyl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID55442099
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name[2-(4-methylanilino)-2-oxo-1-phenylethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCc1ccc(NC(=O)C(OC(=O)c2n[nH]c(=O)c3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C24H19N3O4/c1-15-11-13-17(14-12-15)25-23(29)21(16-7-3-2-4-8-16)31-24(30)20-18-9-5-6-10-19(18)22(28)27-26-20/h2-14,21H,1H3,(H,25,29)(H,27,28)
InChIKeyWGSVQFWFEASNHY-UHFFFAOYSA-N
XLogP3.77
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024179
1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate
CID 56506522
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2636114
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate
CID 8546739
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1H-indazole-3-carboxylate
CID 7649472
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] butanoate
CID 7796632
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7539455
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7539442
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
CID 7812557
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7548296
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678572
[(2S)-1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785243

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxo-1-phenylethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxo-1-phenylethyl] 4-oxo-3H-phthalazine-1-carboxylate (CID 55442099) is [2-(4-methylanilino)-2-oxo-1-phenylethyl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxo-1-phenylethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxo-1-phenylethyl] 4-oxo-3H-phthalazine-1-carboxylate is Cc1ccc(NC(=O)C(OC(=O)c2n[nH]c(=O)c3ccccc23)c2ccccc2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxo-1-phenylethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is WGSVQFWFEASNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4/c1-15-11-13-17(14-12-15)25-23(29)21(16-7-3-2-4-8-16)31-24(30)20-18-9-5-6-10-19(18)22(28)27-26-20/h2-14,21H,1H3,(H,25,29)(H,27,28).
What are the key properties of [2-(4-methylanilino)-2-oxo-1-phenylethyl] 4-oxo-3H-phthalazine-1-carboxylate?
[2-(4-methylanilino)-2-oxo-1-phenylethyl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxo-1-phenylethyl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 55442099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).