(4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C31H33NO8 — CID 98344285

About (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98344285) has the molecular formula C31H33NO8 and a molecular weight of 547.60 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98344285
• Molecular Formula: C31H33NO8
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.22
• IUPAC Name: (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C31H33NO8/c1-19-7-6-8-20(15-19)18-40-23-11-9-21(10-12-23)28(33)26-27(32(13-14-36-2)31(35)29(26)34)22-16-24(37-3)30(39-5)25(17-22)38-4/h6-12,15-17,27,33H,13-14,18H2,1-5H3/b28-26+/t27-/m0/s1
• InChIKey: WSXYNKPZGVRMQC-ONQGDUAMSA-N
• XLogP: 4.67
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	4.67
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 98344285) is (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is WSXYNKPZGVRMQC-ONQGDUAMSA-N. The full InChI is InChI=1S/C31H33NO8/c1-19-7-6-8-20(15-19)18-40-23-11-9-21(10-12-23)28(33)26-27(32(13-14-36-2)31(35)29(26)34)22-16-24(37-3)30(39-5)25(17-22)38-4/h6-12,15-17,27,33H,13-14,18H2,1-5H3/b28-26+/t27-/m0/s1.

What are the key properties of (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

(4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 547.60 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98344285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).