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

C25H17ClN4O4 — CID 42973141

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESN#Cc1ccc(NC(=O)COC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1Cl
InChIInChI=1S/C25H17ClN4O4/c26-21-12-18(11-10-17(21)13-27)28-22(31)15-34-25(33)23-19-8-4-5-9-20(19)24(32)30(29-23)14-16-6-2-1-3-7-16/h1-12H,14-15H2,(H,28,31)
InChIKeyWIPDRDLXTKCGCJ-UHFFFAOYSA-N
MW472.89 g/mol
LogP3.77
Rot. Bonds6

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

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate (PubChem CID 42973141) has the molecular formula C25H17ClN4O4 and a molecular weight of 472.89 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
PubChem CID42973141
Molecular FormulaC25H17ClN4O4
Molecular Weight472.89 g/mol
Exact Mass472.09
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESN#Cc1ccc(NC(=O)COC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1Cl
InChIInChI=1S/C25H17ClN4O4/c26-21-12-18(11-10-17(21)13-27)28-22(31)15-34-25(33)23-19-8-4-5-9-20(19)24(32)30(29-23)14-16-6-2-1-3-7-16/h1-12H,14-15H2,(H,28,31)
InChIKeyWIPDRDLXTKCGCJ-UHFFFAOYSA-N
XLogP3.77
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.89
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-anilino-2-oxoethyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191321
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 40883240
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7190133
(2-cyanophenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 40752269
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191293
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191303
[2-(2-cyanoanilino)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898387
3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide
CID 39170985
[2-(3-cyanoanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502881
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8951823
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624807
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate (CID 42973141) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate is N#Cc1ccc(NC(=O)COC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate?
The InChIKey is WIPDRDLXTKCGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN4O4/c26-21-12-18(11-10-17(21)13-27)28-22(31)15-34-25(33)23-19-8-4-5-9-20(19)24(32)30(29-23)14-16-6-2-1-3-7-16/h1-12H,14-15H2,(H,28,31).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate has a molecular weight of 472.89 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 42973141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).