1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C29H30N2O5 — CID 3777857

About 1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3777857) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 3777857
• Molecular Formula: C29H30N2O5
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.22
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccccc1COc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2ccc(O)cc2)cc1
• InChI: InChI=1S/C29H30N2O5/c1-19-6-4-5-7-22(19)18-36-24-14-10-21(11-15-24)27(33)25-26(20-8-12-23(32)13-9-20)31(17-16-30(2)3)29(35)28(25)34/h4-15,26,32-33H,16-18H2,1-3H3
• InChIKey: YNUISYBVTIBNIU-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	4.26
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 1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 3777857) is 1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is Cc1ccccc1COc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2ccc(O)cc2)cc1.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is YNUISYBVTIBNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-19-6-4-5-7-22(19)18-36-24-14-10-21(11-15-24)27(33)25-26(20-8-12-23(32)13-9-20)31(17-16-30(2)3)29(35)28(25)34/h4-15,26,32-33H,16-18H2,1-3H3.

What are the key properties of 1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 486.57 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3777857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).