4-[(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile

C30H28N2O5 — CID 108671122

About 4-[(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile

4-[(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 108671122) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is 4-[(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile
• PubChem CID: 108671122
• Molecular Formula: C30H28N2O5
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.20
• IUPAC Name: 4-[(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile
• SMILES: COc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(C#N)cc2)C1c1ccc(OC(C)C)cc1
• InChI: InChI=1S/C30H28N2O5/c1-17(2)37-23-12-8-21(9-13-23)26-25(27(33)24-15-18(3)14-19(4)29(24)36-5)28(34)30(35)32(26)22-10-6-20(16-31)7-11-22/h6-15,17,26,33H,1-5H3/b27-25+
• InChIKey: BFLAZKWZLNMTNV-IMVLJIQESA-N
• XLogP: 5.60
• TPSA: 99.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	5.60
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 4-[(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile?

The IUPAC name of 4-[(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile (CID 108671122) is 4-[(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile.

What is the SMILES notation for 4-[(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile?

The canonical SMILES for 4-[(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile is COc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(C#N)cc2)C1c1ccc(OC(C)C)cc1.

What is the InChIKey of 4-[(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile?

The InChIKey is BFLAZKWZLNMTNV-IMVLJIQESA-N. The full InChI is InChI=1S/C30H28N2O5/c1-17(2)37-23-12-8-21(9-13-23)26-25(27(33)24-15-18(3)14-19(4)29(24)36-5)28(34)30(35)32(26)22-10-6-20(16-31)7-11-22/h6-15,17,26,33H,1-5H3/b27-25+.

What are the key properties of 4-[(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile?

4-[(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 496.56 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108671122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).