propan-2-yl 2-[4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate

C28H25ClN2O6 — CID 108724300

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

propan-2-yl 2-[4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate (PubChem CID 108724300) has the molecular formula C28H25ClN2O6 and a molecular weight of 520.97 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate
• PubChem CID: 108724300
• Molecular Formula: C28H25ClN2O6
• Molecular Weight: 520.97 g/mol
• Exact Mass: 520.14
• IUPAC Name: propan-2-yl 2-[4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate
• SMILES: COc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)OC(C)C)cc3)C2c2cccnc2)ccc1Cl
• InChI: InChI=1S/C28H25ClN2O6/c1-16(2)37-23(32)13-17-6-9-20(10-7-17)31-25(19-5-4-12-30-15-19)24(27(34)28(31)35)26(33)18-8-11-21(29)22(14-18)36-3/h4-12,14-16,25,33H,13H2,1-3H3/b26-24-
• InChIKey: HQBCYLPKXVHGCC-LCUIJRPUSA-N
• XLogP: 4.86
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.97
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
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 propan-2-yl 2-[4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate?

The IUPAC name of propan-2-yl 2-[4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate (CID 108724300) is propan-2-yl 2-[4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate.

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

The canonical SMILES for propan-2-yl 2-[4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate is COc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)OC(C)C)cc3)C2c2cccnc2)ccc1Cl.

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

The InChIKey is HQBCYLPKXVHGCC-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H25ClN2O6/c1-16(2)37-23(32)13-17-6-9-20(10-7-17)31-25(19-5-4-12-30-15-19)24(27(34)28(31)35)26(33)18-8-11-21(29)22(14-18)36-3/h4-12,14-16,25,33H,13H2,1-3H3/b26-24-.

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

propan-2-yl 2-[4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate has a molecular weight of 520.97 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108724300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).