ethyl 2-[4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate

C28H25ClN2O7 — CID 108673907

About ethyl 2-[4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate

ethyl 2-[4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate (PubChem CID 108673907) has the molecular formula C28H25ClN2O7 and a molecular weight of 536.97 g/mol. Its IUPAC name is ethyl 2-[4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate
• PubChem CID: 108673907
• Molecular Formula: C28H25ClN2O7
• Molecular Weight: 536.97 g/mol
• Exact Mass: 536.14
• IUPAC Name: ethyl 2-[4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)cc3OC)C2c2ccncc2)cc1
• InChI: InChI=1S/C28H25ClN2O7/c1-4-38-23(32)13-16-5-7-18(8-6-16)31-25(17-9-11-30-12-10-17)24(27(34)28(31)35)26(33)19-14-20(29)22(37-3)15-21(19)36-2/h5-12,14-15,25,33H,4,13H2,1-3H3/b26-24+
• InChIKey: JKRXPAWPQKPLIT-SHHOIMCASA-N
• XLogP: 4.48
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.97
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate?

The IUPAC name of ethyl 2-[4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate (CID 108673907) is ethyl 2-[4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate.

What is the SMILES notation for ethyl 2-[4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate?

The canonical SMILES for ethyl 2-[4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)cc3OC)C2c2ccncc2)cc1.

What is the InChIKey of ethyl 2-[4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate?

The InChIKey is JKRXPAWPQKPLIT-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25ClN2O7/c1-4-38-23(32)13-16-5-7-18(8-6-16)31-25(17-9-11-30-12-10-17)24(27(34)28(31)35)26(33)19-14-20(29)22(37-3)15-21(19)36-2/h5-12,14-15,25,33H,4,13H2,1-3H3/b26-24+.

What are the key properties of ethyl 2-[4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate?

ethyl 2-[4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate has a molecular weight of 536.97 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108673907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).