4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride

C28H29ClN2O7 — CID 171156852

About 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride

4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride (PubChem CID 171156852) has the molecular formula C28H29ClN2O7 and a molecular weight of 541.00 g/mol. Its IUPAC name is 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride.

Molecular Properties

• Compound Name: 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride
• PubChem CID: 171156852
• Molecular Formula: C28H29ClN2O7
• Molecular Weight: 541.00 g/mol
• Exact Mass: 540.17
• IUPAC Name: 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride
• SMILES: COc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2cc(OC)c(OC)c(OC)c2)cc1C.Cl
• InChI: InChI=1S/C28H28N2O7.ClH/c1-16-11-18(8-9-20(16)34-2)25(31)23-24(19-12-21(35-3)27(37-5)22(13-19)36-4)30(28(33)26(23)32)15-17-7-6-10-29-14-17;/h6-14,24,31H,15H2,1-5H3;1H
• InChIKey: OJUMFUVREFFJPH-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.00
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride?

The IUPAC name of 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride (CID 171156852) is 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride.

What is the SMILES notation for 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride?

The canonical SMILES for 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride is COc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2cc(OC)c(OC)c(OC)c2)cc1C.Cl.

What is the InChIKey of 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride?

The InChIKey is OJUMFUVREFFJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O7.ClH/c1-16-11-18(8-9-20(16)34-2)25(31)23-24(19-12-21(35-3)27(37-5)22(13-19)36-4)30(28(33)26(23)32)15-17-7-6-10-29-14-17;/h6-14,24,31H,15H2,1-5H3;1H.

What are the key properties of 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride?

4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride has a molecular weight of 541.00 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride is sourced from PubChem (CID 171156852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).