(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione

C29H37NO7 — CID 108704890

About (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione

(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (PubChem CID 108704890) has the molecular formula C29H37NO7 and a molecular weight of 511.62 g/mol. Its IUPAC name is (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
• PubChem CID: 108704890
• Molecular Formula: C29H37NO7
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.26
• IUPAC Name: (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCCOC(C)C)C2c2ccc(OC)c(OCC)c2)c1
• InChI: InChI=1S/C29H37NO7/c1-6-15-37-22-11-8-10-21(17-22)27(31)25-26(20-12-13-23(34-5)24(18-20)35-7-2)30(29(33)28(25)32)14-9-16-36-19(3)4/h8,10-13,17-19,26,31H,6-7,9,14-16H2,1-5H3/b27-25-
• InChIKey: YFMOMSNBTMTAPZ-RFBIWTDZSA-N
• XLogP: 5.12
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	5.12
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': 'Aliphatic_long_chain', '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)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (CID 108704890) is (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCCOC(C)C)C2c2ccc(OC)c(OCC)c2)c1.

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

The InChIKey is YFMOMSNBTMTAPZ-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H37NO7/c1-6-15-37-22-11-8-10-21(17-22)27(31)25-26(20-12-13-23(34-5)24(18-20)35-7-2)30(29(33)28(25)32)14-9-16-36-19(3)4/h8,10-13,17-19,26,31H,6-7,9,14-16H2,1-5H3/b27-25-.

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

(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione has a molecular weight of 511.62 g/mol, XLogP of 5.12, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108704890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).