ethyl 4-[(E)-[(2S)-2-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C27H32ClN3O6 — CID 98378140

About ethyl 4-[(E)-[(2S)-2-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[(E)-[(2S)-2-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 98378140) has the molecular formula C27H32ClN3O6 and a molecular weight of 530.02 g/mol. Its IUPAC name is ethyl 4-[(E)-[(2S)-2-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(E)-[(2S)-2-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 98378140
• Molecular Formula: C27H32ClN3O6
• Molecular Weight: 530.02 g/mol
• Exact Mass: 529.20
• IUPAC Name: ethyl 4-[(E)-[(2S)-2-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c1C
• InChI: InChI=1S/C27H32ClN3O6/c1-4-37-27(35)22-16(2)20(17(3)29-22)24(32)21-23(18-6-8-19(28)9-7-18)31(26(34)25(21)33)11-5-10-30-12-14-36-15-13-30/h6-9,23,29,32H,4-5,10-15H2,1-3H3/b24-21+/t23-/m0/s1
• InChIKey: UWRIOSFSBNZYFE-BUANBSPESA-N
• XLogP: 3.61
• TPSA: 112.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.02
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-[(2S)-2-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of ethyl 4-[(E)-[(2S)-2-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 98378140) is ethyl 4-[(E)-[(2S)-2-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for ethyl 4-[(E)-[(2S)-2-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for ethyl 4-[(E)-[(2S)-2-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c1C.

What is the InChIKey of ethyl 4-[(E)-[(2S)-2-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is UWRIOSFSBNZYFE-BUANBSPESA-N. The full InChI is InChI=1S/C27H32ClN3O6/c1-4-37-27(35)22-16(2)20(17(3)29-22)24(32)21-23(18-6-8-19(28)9-7-18)31(26(34)25(21)33)11-5-10-30-12-14-36-15-13-30/h6-9,23,29,32H,4-5,10-15H2,1-3H3/b24-21+/t23-/m0/s1.

What are the key properties of ethyl 4-[(E)-[(2S)-2-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

ethyl 4-[(E)-[(2S)-2-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 530.02 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(E)-[(2S)-2-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 98378140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).