[2-[4-(2,4-dichlorobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C27H20Cl3NO7 — CID 98106779

About [2-[4-(2,4-dichlorobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-[4-(2,4-dichlorobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 98106779) has the molecular formula C27H20Cl3NO7 and a molecular weight of 576.82 g/mol. Its IUPAC name is [2-[4-(2,4-dichlorobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[4-(2,4-dichlorobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 98106779
• Molecular Formula: C27H20Cl3NO7
• Molecular Weight: 576.82 g/mol
• Exact Mass: 575.03
• IUPAC Name: [2-[4-(2,4-dichlorobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
• SMILES: COc1ccc(Cl)cc1N1C[C@@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)CC1=O
• InChI: InChI=1S/C27H20Cl3NO7/c1-36-24-9-5-18(29)12-22(24)31-13-16(10-25(31)33)26(34)37-14-23(32)15-2-6-19(7-3-15)38-27(35)20-8-4-17(28)11-21(20)30/h2-9,11-12,16H,10,13-14H2,1H3/t16-/m0/s1
• InChIKey: NNUQEJRCIKOOEZ-INIZCTEOSA-N
• XLogP: 5.65
• TPSA: 99.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.82
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,4-dichlorobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [2-[4-(2,4-dichlorobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 98106779) is [2-[4-(2,4-dichlorobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [2-[4-(2,4-dichlorobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [2-[4-(2,4-dichlorobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(Cl)cc1N1C[C@@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)CC1=O.

What is the InChIKey of [2-[4-(2,4-dichlorobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?

The InChIKey is NNUQEJRCIKOOEZ-INIZCTEOSA-N. The full InChI is InChI=1S/C27H20Cl3NO7/c1-36-24-9-5-18(29)12-22(24)31-13-16(10-25(31)33)26(34)37-14-23(32)15-2-6-19(7-3-15)38-27(35)20-8-4-17(28)11-21(20)30/h2-9,11-12,16H,10,13-14H2,1H3/t16-/m0/s1.

What are the key properties of [2-[4-(2,4-dichlorobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?

[2-[4-(2,4-dichlorobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 576.82 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(2,4-dichlorobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 98106779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).