propyl 4-[(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate

C30H30N2O6 — CID 108672613

About propyl 4-[(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate

propyl 4-[(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate (PubChem CID 108672613) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is propyl 4-[(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: propyl 4-[(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
• PubChem CID: 108672613
• Molecular Formula: C30H30N2O6
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: propyl 4-[(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
• SMILES: CCCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(C(C)C)c3)C2c2ccccn2)cc1
• InChI: InChI=1S/C30H30N2O6/c1-5-16-38-30(36)19-9-12-21(13-10-19)32-26(23-8-6-7-15-31-23)25(28(34)29(32)35)27(33)20-11-14-24(37-4)22(17-20)18(2)3/h6-15,17-18,26,33H,5,16H2,1-4H3/b27-25-
• InChIKey: IDHBCEWXAXYTJY-RFBIWTDZSA-N
• XLogP: 5.41
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.41
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 propyl 4-[(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?

The IUPAC name of propyl 4-[(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate (CID 108672613) is propyl 4-[(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate.

What is the SMILES notation for propyl 4-[(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?

The canonical SMILES for propyl 4-[(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate is CCCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(C(C)C)c3)C2c2ccccn2)cc1.

What is the InChIKey of propyl 4-[(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?

The InChIKey is IDHBCEWXAXYTJY-RFBIWTDZSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-5-16-38-30(36)19-9-12-21(13-10-19)32-26(23-8-6-7-15-31-23)25(28(34)29(32)35)27(33)20-11-14-24(37-4)22(17-20)18(2)3/h6-15,17-18,26,33H,5,16H2,1-4H3/b27-25-.

What are the key properties of propyl 4-[(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?

propyl 4-[(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate has a molecular weight of 514.58 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 4-[(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108672613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).