2-methylpropyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate

C29H26Cl2N2O7 — CID 108724548

About 2-methylpropyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate

2-methylpropyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate (PubChem CID 108724548) has the molecular formula C29H26Cl2N2O7 and a molecular weight of 585.44 g/mol. Its IUPAC name is 2-methylpropyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: 2-methylpropyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
• PubChem CID: 108724548
• Molecular Formula: C29H26Cl2N2O7
• Molecular Weight: 585.44 g/mol
• Exact Mass: 584.11
• IUPAC Name: 2-methylpropyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
• SMILES: COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(=O)OCC(C)C)cc3)C2c2cccnc2)c(OC)c1Cl
• InChI: InChI=1S/C29H26Cl2N2O7/c1-15(2)14-40-29(37)16-7-9-18(10-8-16)33-23(17-6-5-11-32-13-17)21(25(35)28(33)36)24(34)19-12-20(30)27(39-4)22(31)26(19)38-3/h5-13,15,23,34H,14H2,1-4H3/b24-21+
• InChIKey: SDIBLKYDNGNUEJ-DARPEHSRSA-N
• XLogP: 5.84
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.44
LogP ≤ 5	5.84
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 2-methylpropyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?

The IUPAC name of 2-methylpropyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate (CID 108724548) is 2-methylpropyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate.

What is the SMILES notation for 2-methylpropyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?

The canonical SMILES for 2-methylpropyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate is COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(=O)OCC(C)C)cc3)C2c2cccnc2)c(OC)c1Cl.

What is the InChIKey of 2-methylpropyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?

The InChIKey is SDIBLKYDNGNUEJ-DARPEHSRSA-N. The full InChI is InChI=1S/C29H26Cl2N2O7/c1-15(2)14-40-29(37)16-7-9-18(10-8-16)33-23(17-6-5-11-32-13-17)21(25(35)28(33)36)24(34)19-12-20(30)27(39-4)22(31)26(19)38-3/h5-13,15,23,34H,14H2,1-4H3/b24-21+.

What are the key properties of 2-methylpropyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?

2-methylpropyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate has a molecular weight of 585.44 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108724548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).