methyl 2-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

C30H29NO6 — CID 108670079

About methyl 2-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

methyl 2-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (PubChem CID 108670079) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is methyl 2-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
• PubChem CID: 108670079
• Molecular Formula: C30H29NO6
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.20
• IUPAC Name: methyl 2-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)cc(C)c3OC)C2c2cccc(C)c2)cc1
• InChI: InChI=1S/C30H29NO6/c1-17-7-6-8-21(14-17)26-25(27(33)23-15-18(2)13-19(3)29(23)37-5)28(34)30(35)31(26)22-11-9-20(10-12-22)16-24(32)36-4/h6-15,26,33H,16H2,1-5H3/b27-25+
• InChIKey: AUGUQORCGVLYMT-IMVLJIQESA-N
• XLogP: 4.96
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	4.96
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 methyl 2-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (CID 108670079) is methyl 2-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is COC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)cc(C)c3OC)C2c2cccc(C)c2)cc1.

What is the InChIKey of methyl 2-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

The InChIKey is AUGUQORCGVLYMT-IMVLJIQESA-N. The full InChI is InChI=1S/C30H29NO6/c1-17-7-6-8-21(14-17)26-25(27(33)23-15-18(2)13-19(3)29(23)37-5)28(34)30(35)31(26)22-11-9-20(10-12-22)16-24(32)36-4/h6-15,26,33H,16H2,1-5H3/b27-25+.

What are the key properties of methyl 2-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

methyl 2-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate has a molecular weight of 499.56 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108670079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).