[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate

C20H15ClN4O4 — CID 7190133

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c2ccccc2c1=O
InChIInChI=1S/C20H15ClN4O4/c1-2-25-19(27)15-6-4-3-5-14(15)18(24-25)20(28)29-11-17(26)23-16-9-13(21)8-7-12(16)10-22/h3-9H,2,11H2,1H3,(H,23,26)
InChIKeyPSHOMCLKVAIVJK-UHFFFAOYSA-N
MW410.82 g/mol
LogP2.74
Rot. Bonds5

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate (PubChem CID 7190133) has the molecular formula C20H15ClN4O4 and a molecular weight of 410.82 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
PubChem CID7190133
Molecular FormulaC20H15ClN4O4
Molecular Weight410.82 g/mol
Exact Mass410.08
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c2ccccc2c1=O
InChIInChI=1S/C20H15ClN4O4/c1-2-25-19(27)15-6-4-3-5-14(15)18(24-25)20(28)29-11-17(26)23-16-9-13(21)8-7-12(16)10-22/h3-9H,2,11H2,1H3,(H,23,26)
InChIKeyPSHOMCLKVAIVJK-UHFFFAOYSA-N
XLogP2.74
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.82
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502559
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7189884
[2-(2-cyanoanilino)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898387
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 40829582
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16958471
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7190114
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 42973141
[2-(3-methylanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7270722
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-phenylbenzoate
CID 4858479
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167908

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate (CID 7190133) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate is CCn1nc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c2ccccc2c1=O.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The InChIKey is PSHOMCLKVAIVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O4/c1-2-25-19(27)15-6-4-3-5-14(15)18(24-25)20(28)29-11-17(26)23-16-9-13(21)8-7-12(16)10-22/h3-9H,2,11H2,1H3,(H,23,26).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate has a molecular weight of 410.82 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7190133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).