(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate

C31H34N2O6 — CID 6253266

About (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate

(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate (PubChem CID 6253266) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate.

Molecular Properties

• Compound Name: (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate
• PubChem CID: 6253266
• Molecular Formula: C31H34N2O6
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.24
• IUPAC Name: (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate
• SMILES: COc1cc(C2/C(=C(\[O-])c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCC[NH+](C)C)ccc1O
• InChI: InChI=1S/C31H34N2O6/c1-20-8-5-6-9-23(20)19-39-24-13-10-21(11-14-24)29(35)27-28(22-12-15-25(34)26(18-22)38-4)33(31(37)30(27)36)17-7-16-32(2)3/h5-6,8-15,18,28,34-35H,7,16-17,19H2,1-4H3/b29-27+
• InChIKey: CAFIJGLDCUVXST-ORIPQNMZSA-N
• XLogP: 2.05
• TPSA: 103.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
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 (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate?

The IUPAC name of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate (CID 6253266) is (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate.

What is the SMILES notation for (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate?

The canonical SMILES for (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate is COc1cc(C2/C(=C(\[O-])c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCC[NH+](C)C)ccc1O.

What is the InChIKey of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate?

The InChIKey is CAFIJGLDCUVXST-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-20-8-5-6-9-23(20)19-39-24-13-10-21(11-14-24)29(35)27-28(22-12-15-25(34)26(18-22)38-4)33(31(37)30(27)36)17-7-16-32(2)3/h5-6,8-15,18,28,34-35H,7,16-17,19H2,1-4H3/b29-27+.

What are the key properties of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate?

(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate has a molecular weight of 530.62 g/mol, XLogP of 2.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate is sourced from PubChem (CID 6253266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).