2-[(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium

C26H33N2O7+ — CID 6971935

About 2-[(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium

2-[(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium (PubChem CID 6971935) has the molecular formula C26H33N2O7+ and a molecular weight of 485.56 g/mol. Its IUPAC name is 2-[(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium.

Molecular Properties

• Compound Name: 2-[(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
• PubChem CID: 6971935
• Molecular Formula: C26H33N2O7+
• Molecular Weight: 485.56 g/mol
• Exact Mass: 485.23
• IUPAC Name: 2-[(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1
• InChI: InChI=1S/C26H32N2O7/c1-15-12-17(32-4)8-9-18(15)23(29)21-22(28(11-10-27(2)3)26(31)24(21)30)16-13-19(33-5)25(35-7)20(14-16)34-6/h8-9,12-14,22,29H,10-11H2,1-7H3/p+1/b23-21+/t22-/m0/s1
• InChIKey: DPTPPOREDBLYLP-MOBKVPTQSA-O
• XLogP: 1.60
• TPSA: 98.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.56
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
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 2-[(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium?

The IUPAC name of 2-[(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium (CID 6971935) is 2-[(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium.

What is the SMILES notation for 2-[(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium?

The canonical SMILES for 2-[(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium is COc1ccc(/C(O)=C2\C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1.

What is the InChIKey of 2-[(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium?

The InChIKey is DPTPPOREDBLYLP-MOBKVPTQSA-O. The full InChI is InChI=1S/C26H32N2O7/c1-15-12-17(32-4)8-9-18(15)23(29)21-22(28(11-10-27(2)3)26(31)24(21)30)16-13-19(33-5)25(35-7)20(14-16)34-6/h8-9,12-14,22,29H,10-11H2,1-7H3/p+1/b23-21+/t22-/m0/s1.

What are the key properties of 2-[(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium?

2-[(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium has a molecular weight of 485.56 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 6971935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).