ethyl 2-[4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate

C28H24ClNO6 — CID 108677917

About ethyl 2-[4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate

ethyl 2-[4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate (PubChem CID 108677917) has the molecular formula C28H24ClNO6 and a molecular weight of 505.95 g/mol. Its IUPAC name is ethyl 2-[4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate
• PubChem CID: 108677917
• Molecular Formula: C28H24ClNO6
• Molecular Weight: 505.95 g/mol
• Exact Mass: 505.13
• IUPAC Name: ethyl 2-[4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(Cl)c3)C2c2ccccc2)cc1
• InChI: InChI=1S/C28H24ClNO6/c1-3-36-23(31)15-17-9-12-20(13-10-17)30-25(18-7-5-4-6-8-18)24(27(33)28(30)34)26(32)19-11-14-22(35-2)21(29)16-19/h4-14,16,25,32H,3,15H2,1-2H3/b26-24-
• InChIKey: MQNLXGRBUUGINC-LCUIJRPUSA-N
• XLogP: 5.08
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.95
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-[4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate?

The IUPAC name of ethyl 2-[4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate (CID 108677917) is ethyl 2-[4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate.

What is the SMILES notation for ethyl 2-[4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate?

The canonical SMILES for ethyl 2-[4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(Cl)c3)C2c2ccccc2)cc1.

What is the InChIKey of ethyl 2-[4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate?

The InChIKey is MQNLXGRBUUGINC-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H24ClNO6/c1-3-36-23(31)15-17-9-12-20(13-10-17)30-25(18-7-5-4-6-8-18)24(27(33)28(30)34)26(32)19-11-14-22(35-2)21(29)16-19/h4-14,16,25,32H,3,15H2,1-2H3/b26-24-.

What are the key properties of ethyl 2-[4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate?

ethyl 2-[4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate has a molecular weight of 505.95 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108677917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).