[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate

C26H19ClN4O4 — CID 42977280

IUPAC[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1cccc(Cl)c1
InChIInChI=1S/C26H19ClN4O4/c27-18-8-6-11-20(16-18)30(15-7-14-28)23(32)17-35-26(34)24-21-12-4-5-13-22(21)25(33)31(29-24)19-9-2-1-3-10-19/h1-6,8-13,16H,7,15,17H2
InChIKeyRYHYPXGHDRSRMG-UHFFFAOYSA-N
MW486.92 g/mol
LogP4.14
Rot. Bonds7

About [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate

[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 42977280) has the molecular formula C26H19ClN4O4 and a molecular weight of 486.92 g/mol. Its IUPAC name is [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID42977280
Molecular FormulaC26H19ClN4O4
Molecular Weight486.92 g/mol
Exact Mass486.11
IUPAC Name[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESN#CCCN(C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1cccc(Cl)c1
InChIInChI=1S/C26H19ClN4O4/c27-18-8-6-11-20(16-18)30(15-7-14-28)23(32)17-35-26(34)24-21-12-4-5-13-22(21)25(33)31(29-24)19-9-2-1-3-10-19/h1-6,8-13,16H,7,15,17H2
InChIKeyRYHYPXGHDRSRMG-UHFFFAOYSA-N
XLogP4.14
TPSA105.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.92
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (CID 42977280) is [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is N#CCCN(C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1cccc(Cl)c1.
What is the InChIKey of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is RYHYPXGHDRSRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O4/c27-18-8-6-11-20(16-18)30(15-7-14-28)23(32)17-35-26(34)24-21-12-4-5-13-22(21)25(33)31(29-24)19-9-2-1-3-10-19/h1-6,8-13,16H,7,15,17H2.
What are the key properties of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 486.92 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 42977280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).