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

C30H31NO7 — CID 108698965

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

(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108698965) has the molecular formula C30H31NO7 and a molecular weight of 517.58 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108698965
• Molecular Formula: C30H31NO7
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.21
• IUPAC Name: (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(OCCN2C(=O)C(=O)/C(=C(\O)c3cccc(OC(C)C)c3)C2c2cccc(OC)c2)cc1
• InChI: InChI=1S/C30H31NO7/c1-19(2)38-25-10-6-8-21(18-25)28(32)26-27(20-7-5-9-24(17-20)36-4)31(30(34)29(26)33)15-16-37-23-13-11-22(35-3)12-14-23/h5-14,17-19,27,32H,15-16H2,1-4H3/b28-26-
• InChIKey: ZPKKWPICWGTHHN-SGEDCAFJSA-N
• XLogP: 4.99
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	4.99
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 (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108698965) is (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(OCCN2C(=O)C(=O)/C(=C(\O)c3cccc(OC(C)C)c3)C2c2cccc(OC)c2)cc1.

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

The InChIKey is ZPKKWPICWGTHHN-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H31NO7/c1-19(2)38-25-10-6-8-21(18-25)28(32)26-27(20-7-5-9-24(17-20)36-4)31(30(34)29(26)33)15-16-37-23-13-11-22(35-3)12-14-23/h5-14,17-19,27,32H,15-16H2,1-4H3/b28-26-.

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

(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 517.58 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108698965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).