(4Z)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C31H33NO6 — CID 108689311

About (4Z)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108689311) has the molecular formula C31H33NO6 and a molecular weight of 515.61 g/mol. Its IUPAC name is (4Z)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108689311
• Molecular Formula: C31H33NO6
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.23
• IUPAC Name: (4Z)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C2c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C31H33NO6/c1-6-37-25-12-7-21(8-13-25)18-32-28(22-9-14-24(36-5)15-10-22)27(30(34)31(32)35)29(33)23-11-16-26(20(4)17-23)38-19(2)3/h7-17,19,28,33H,6,18H2,1-5H3/b29-27-
• InChIKey: YJWOFHWXHRRSGA-OHYPFYFLSA-N
• XLogP: 5.81
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	5.81
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 (4Z)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108689311) is (4Z)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C2c2ccc(OC)cc2)cc1.

What is the InChIKey of (4Z)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is YJWOFHWXHRRSGA-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H33NO6/c1-6-37-25-12-7-21(8-13-25)18-32-28(22-9-14-24(36-5)15-10-22)27(30(34)31(32)35)29(33)23-11-16-26(20(4)17-23)38-19(2)3/h7-17,19,28,33H,6,18H2,1-5H3/b29-27-.

What are the key properties of (4Z)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

(4Z)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 515.61 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108689311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).