(4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C32H35NO8 — CID 6013170

About (4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6013170) has the molecular formula C32H35NO8 and a molecular weight of 561.63 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6013170
• Molecular Formula: C32H35NO8
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.24
• IUPAC Name: (4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)C1c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C32H35NO8/c1-20-16-23(41-19-21-10-7-6-8-11-21)12-13-24(20)29(34)27-28(33(14-9-15-37-2)32(36)30(27)35)22-17-25(38-3)31(40-5)26(18-22)39-4/h6-8,10-13,16-18,28,34H,9,14-15,19H2,1-5H3/b29-27+
• InChIKey: KYZBGBZPQQZZMD-ORIPQNMZSA-N
• XLogP: 5.06
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 6013170) is (4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)C1c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of (4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is KYZBGBZPQQZZMD-ORIPQNMZSA-N. The full InChI is InChI=1S/C32H35NO8/c1-20-16-23(41-19-21-10-7-6-8-11-21)12-13-24(20)29(34)27-28(33(14-9-15-37-2)32(36)30(27)35)22-17-25(38-3)31(40-5)26(18-22)39-4/h6-8,10-13,16-18,28,34H,9,14-15,19H2,1-5H3/b29-27+.

What are the key properties of (4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 561.63 g/mol, XLogP of 5.06, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6013170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).