(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C36H35NO5 — CID 108671345

About (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108671345) has the molecular formula C36H35NO5 and a molecular weight of 561.68 g/mol. Its IUPAC name is (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108671345
• Molecular Formula: C36H35NO5
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.25
• IUPAC Name: (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(C)cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)C2c2cccc(OC(C)C)c2)c1
• InChI: InChI=1S/C36H35NO5/c1-22(2)42-30-13-9-12-27(20-30)33-32(35(39)36(40)37(33)29-17-23(3)16-24(4)18-29)34(38)28-14-15-31(25(5)19-28)41-21-26-10-7-6-8-11-26/h6-20,22,33,38H,21H2,1-5H3/b34-32+
• InChIKey: YNLLDYIATPRHHM-NWBJSICCSA-N
• XLogP: 7.60
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108671345) is (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is Cc1cc(C)cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)C2c2cccc(OC(C)C)c2)c1.

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

The InChIKey is YNLLDYIATPRHHM-NWBJSICCSA-N. The full InChI is InChI=1S/C36H35NO5/c1-22(2)42-30-13-9-12-27(20-30)33-32(35(39)36(40)37(33)29-17-23(3)16-24(4)18-29)34(38)28-14-15-31(25(5)19-28)41-21-26-10-7-6-8-11-26/h6-20,22,33,38H,21H2,1-5H3/b34-32+.

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

(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 561.68 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108671345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).