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

C30H31NO6 — CID 108720306

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

(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108720306) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108720306
• Molecular Formula: C30H31NO6
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.22
• IUPAC Name: (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccccc3OC)C2c2ccc(OC(C)C)cc2)cc1C
• InChI: InChI=1S/C30H31NO6/c1-18(2)37-23-13-10-20(11-14-23)27-26(28(32)21-12-15-24(35-4)19(3)16-21)29(33)30(34)31(27)17-22-8-6-7-9-25(22)36-5/h6-16,18,27,32H,17H2,1-5H3/b28-26-
• InChIKey: DVYKYXAFFXVFAJ-SGEDCAFJSA-N
• XLogP: 5.42
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-methoxy-3-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108720306) is (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccccc3OC)C2c2ccc(OC(C)C)cc2)cc1C.

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

The InChIKey is DVYKYXAFFXVFAJ-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H31NO6/c1-18(2)37-23-13-10-20(11-14-23)27-26(28(32)21-12-15-24(35-4)19(3)16-21)29(33)30(34)31(27)17-22-8-6-7-9-25(22)36-5/h6-16,18,27,32H,17H2,1-5H3/b28-26-.

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

(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 501.58 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108720306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).