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

C29H27ClN2O7 — CID 108724317

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

propan-2-yl 2-[4-[(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate (PubChem CID 108724317) has the molecular formula C29H27ClN2O7 and a molecular weight of 551.00 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate
• PubChem CID: 108724317
• Molecular Formula: C29H27ClN2O7
• Molecular Weight: 551.00 g/mol
• Exact Mass: 550.15
• IUPAC Name: propan-2-yl 2-[4-[(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-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)c(OC)cc1Cl
• InChI: InChI=1S/C29H27ClN2O7/c1-16(2)39-24(33)12-17-7-9-19(10-8-17)32-26(18-6-5-11-31-15-18)25(28(35)29(32)36)27(34)20-13-23(38-4)21(30)14-22(20)37-3/h5-11,13-16,26,34H,12H2,1-4H3/b27-25+
• InChIKey: RLGVHCMPQFYDIL-IMVLJIQESA-N
• XLogP: 4.87
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.00
LogP ≤ 5	4.87
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 propan-2-yl 2-[4-[(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate?

The IUPAC name of propan-2-yl 2-[4-[(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate (CID 108724317) is propan-2-yl 2-[4-[(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate.

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

The canonical SMILES for propan-2-yl 2-[4-[(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-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)c(OC)cc1Cl.

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

The InChIKey is RLGVHCMPQFYDIL-IMVLJIQESA-N. The full InChI is InChI=1S/C29H27ClN2O7/c1-16(2)39-24(33)12-17-7-9-19(10-8-17)32-26(18-6-5-11-31-15-18)25(28(35)29(32)36)27(34)20-13-23(38-4)21(30)14-22(20)37-3/h5-11,13-16,26,34H,12H2,1-4H3/b27-25+.

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

propan-2-yl 2-[4-[(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate has a molecular weight of 551.00 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108724317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).