(4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C31H33NO7 — CID 108698062

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

(4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108698062) has the molecular formula C31H33NO7 and a molecular weight of 531.61 g/mol. Its IUPAC name is (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108698062
• Molecular Formula: C31H33NO7
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.23
• IUPAC Name: (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(/O)c3ccc(OC)c(C(C)C)c3)C(=O)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C31H33NO7/c1-18(2)23-16-21(10-14-24(23)37-4)29(33)27-28(20-8-11-22(36-3)12-9-20)32(31(35)30(27)34)17-19-7-13-25(38-5)26(15-19)39-6/h7-16,18,28,33H,17H2,1-6H3/b29-27-
• InChIKey: JYMJCDQOHCBVER-OHYPFYFLSA-N
• XLogP: 5.47
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	5.47
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)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108698062) is (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(/O)c3ccc(OC)c(C(C)C)c3)C(=O)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1.

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

The InChIKey is JYMJCDQOHCBVER-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H33NO7/c1-18(2)23-16-21(10-14-24(23)37-4)29(33)27-28(20-8-11-22(36-3)12-9-20)32(31(35)30(27)34)17-19-7-13-25(38-5)26(15-19)39-6/h7-16,18,28,33H,17H2,1-6H3/b29-27-.

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

(4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 531.61 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108698062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).