ethyl 2-[4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate

C30H29NO6 — CID 108677898

About ethyl 2-[4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate

ethyl 2-[4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate (PubChem CID 108677898) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is ethyl 2-[4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate
• PubChem CID: 108677898
• Molecular Formula: C30H29NO6
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.20
• IUPAC Name: ethyl 2-[4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate
• SMILES: CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)OCC)cc3)C2c2ccccc2)c1
• InChI: InChI=1S/C30H29NO6/c1-3-17-37-24-12-8-11-22(19-24)28(33)26-27(21-9-6-5-7-10-21)31(30(35)29(26)34)23-15-13-20(14-16-23)18-25(32)36-4-2/h5-16,19,27,33H,3-4,17-18H2,1-2H3/b28-26-
• InChIKey: CEJUPCAZSDNRJI-SGEDCAFJSA-N
• XLogP: 5.21
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 ethyl 2-[4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate?

The IUPAC name of ethyl 2-[4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate (CID 108677898) is ethyl 2-[4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate.

What is the SMILES notation for ethyl 2-[4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate?

The canonical SMILES for ethyl 2-[4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate is CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)OCC)cc3)C2c2ccccc2)c1.

What is the InChIKey of ethyl 2-[4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate?

The InChIKey is CEJUPCAZSDNRJI-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H29NO6/c1-3-17-37-24-12-8-11-22(19-24)28(33)26-27(21-9-6-5-7-10-21)31(30(35)29(26)34)23-15-13-20(14-16-23)18-25(32)36-4-2/h5-16,19,27,33H,3-4,17-18H2,1-2H3/b28-26-.

What are the key properties of ethyl 2-[4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate?

ethyl 2-[4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate has a molecular weight of 499.56 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108677898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).