propan-2-yl 3-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate

C30H30N2O6 — CID 108673255

About propan-2-yl 3-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate

propan-2-yl 3-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate (PubChem CID 108673255) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is propan-2-yl 3-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
• PubChem CID: 108673255
• Molecular Formula: C30H30N2O6
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: propan-2-yl 3-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
• SMILES: Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)OC(C)C)c3)C2c2cccnc2)ccc1OC(C)C
• InChI: InChI=1S/C30H30N2O6/c1-17(2)37-24-12-11-20(14-19(24)5)27(33)25-26(22-9-7-13-31-16-22)32(29(35)28(25)34)23-10-6-8-21(15-23)30(36)38-18(3)4/h6-18,26,33H,1-5H3/b27-25+
• InChIKey: GAXAPHLYIOESGQ-IMVLJIQESA-N
• XLogP: 5.37
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.37
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 3-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?

The IUPAC name of propan-2-yl 3-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate (CID 108673255) is propan-2-yl 3-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate.

What is the SMILES notation for propan-2-yl 3-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?

The canonical SMILES for propan-2-yl 3-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)OC(C)C)c3)C2c2cccnc2)ccc1OC(C)C.

What is the InChIKey of propan-2-yl 3-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?

The InChIKey is GAXAPHLYIOESGQ-IMVLJIQESA-N. The full InChI is InChI=1S/C30H30N2O6/c1-17(2)37-24-12-11-20(14-19(24)5)27(33)25-26(22-9-7-13-31-16-22)32(29(35)28(25)34)23-10-6-8-21(15-23)30(36)38-18(3)4/h6-18,26,33H,1-5H3/b27-25+.

What are the key properties of propan-2-yl 3-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?

propan-2-yl 3-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate has a molecular weight of 514.58 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108673255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).