[2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate

C26H22Cl2N2O5 — CID 124580031

About [2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate

[2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 124580031) has the molecular formula C26H22Cl2N2O5 and a molecular weight of 513.38 g/mol. Its IUPAC name is [2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 124580031
• Molecular Formula: C26H22Cl2N2O5
• Molecular Weight: 513.38 g/mol
• Exact Mass: 512.09
• IUPAC Name: [2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
• SMILES: Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4cccc(Cl)c4Cl)CC3=O)cc2)cc1
• InChI: InChI=1S/C26H22Cl2N2O5/c1-16-5-9-19(10-6-16)35-20-11-7-18(8-12-20)30-14-17(13-24(30)32)26(33)34-15-23(31)29-22-4-2-3-21(27)25(22)28/h2-12,17H,13-15H2,1H3,(H,29,31)/t17-/m1/s1
• InChIKey: UWABAHLTEYUDQB-QGZVFWFLSA-N
• XLogP: 5.63
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.38
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate (CID 124580031) is [2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate is Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4cccc(Cl)c4Cl)CC3=O)cc2)cc1.

What is the InChIKey of [2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?

The InChIKey is UWABAHLTEYUDQB-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H22Cl2N2O5/c1-16-5-9-19(10-6-16)35-20-11-7-18(8-12-20)30-14-17(13-24(30)32)26(33)34-15-23(31)29-22-4-2-3-21(27)25(22)28/h2-12,17H,13-15H2,1H3,(H,29,31)/t17-/m1/s1.

What are the key properties of [2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?

[2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 513.38 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124580031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).