3-[4-[4-chloro-2-(3-chloro-2-cyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide

C24H17Cl2N3O3 — CID 70966702

IUPAC3-[4-[4-chloro-2-(3-chloro-2-cyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide
SMILESN#Cc1c(Cl)cccc1Oc1cc(Cl)ccc1C1CC(=O)N(c2cccc(C(N)=O)c2)C1
InChIInChI=1S/C24H17Cl2N3O3/c25-16-7-8-18(22(11-16)32-21-6-2-5-20(26)19(21)12-27)15-10-23(30)29(13-15)17-4-1-3-14(9-17)24(28)31/h1-9,11,15H,10,13H2,(H2,28,31)
InChIKeyUKRMDRITKDKIQO-UHFFFAOYSA-N
MW466.32 g/mol
LogP5.28
Rot. Bonds5

About 3-[4-[4-chloro-2-(3-chloro-2-cyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide

3-[4-[4-chloro-2-(3-chloro-2-cyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide (PubChem CID 70966702) has the molecular formula C24H17Cl2N3O3 and a molecular weight of 466.32 g/mol. Its IUPAC name is 3-[4-[4-chloro-2-(3-chloro-2-cyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide.

Molecular Properties

Compound Name3-[4-[4-chloro-2-(3-chloro-2-cyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide
PubChem CID70966702
Molecular FormulaC24H17Cl2N3O3
Molecular Weight466.32 g/mol
Exact Mass465.06
IUPAC Name3-[4-[4-chloro-2-(3-chloro-2-cyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide
SMILESN#Cc1c(Cl)cccc1Oc1cc(Cl)ccc1C1CC(=O)N(c2cccc(C(N)=O)c2)C1
InChIInChI=1S/C24H17Cl2N3O3/c25-16-7-8-18(22(11-16)32-21-6-2-5-20(26)19(21)12-27)15-10-23(30)29(13-15)17-4-1-3-14(9-17)24(28)31/h1-9,11,15H,10,13H2,(H2,28,31)
InChIKeyUKRMDRITKDKIQO-UHFFFAOYSA-N
XLogP5.28
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.32
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-chloro-2-(3-chloro-2-cyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide?
The IUPAC name of 3-[4-[4-chloro-2-(3-chloro-2-cyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide (CID 70966702) is 3-[4-[4-chloro-2-(3-chloro-2-cyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide.
What is the SMILES notation for 3-[4-[4-chloro-2-(3-chloro-2-cyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide?
The canonical SMILES for 3-[4-[4-chloro-2-(3-chloro-2-cyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide is N#Cc1c(Cl)cccc1Oc1cc(Cl)ccc1C1CC(=O)N(c2cccc(C(N)=O)c2)C1.
What is the InChIKey of 3-[4-[4-chloro-2-(3-chloro-2-cyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide?
The InChIKey is UKRMDRITKDKIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N3O3/c25-16-7-8-18(22(11-16)32-21-6-2-5-20(26)19(21)12-27)15-10-23(30)29(13-15)17-4-1-3-14(9-17)24(28)31/h1-9,11,15H,10,13H2,(H2,28,31).
What are the key properties of 3-[4-[4-chloro-2-(3-chloro-2-cyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide?
3-[4-[4-chloro-2-(3-chloro-2-cyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide has a molecular weight of 466.32 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-chloro-2-(3-chloro-2-cyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide is sourced from PubChem (CID 70966702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).