(4Z)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione

C29H38N2O6 — CID 45126816

About (4Z)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 45126816) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is (4Z)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 45126816
• Molecular Formula: C29H38N2O6
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.27
• IUPAC Name: (4Z)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2ccc(O)c(OCC)c2)c(C)c1
• InChI: InChI=1S/C29H38N2O6/c1-6-8-16-37-21-11-12-22(19(3)17-21)27(33)25-26(20-10-13-23(32)24(18-20)36-7-2)31(29(35)28(25)34)15-9-14-30(4)5/h10-13,17-18,26,32-33H,6-9,14-16H2,1-5H3/b27-25-
• InChIKey: QMCVBNZEEJJBBT-RFBIWTDZSA-N
• XLogP: 4.65
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	4.65
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': 'Aliphatic_long_chain', '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 (4Z)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 45126816) is (4Z)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione is CCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2ccc(O)c(OCC)c2)c(C)c1.

What is the InChIKey of (4Z)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is QMCVBNZEEJJBBT-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-6-8-16-37-21-11-12-22(19(3)17-21)27(33)25-26(20-10-13-23(32)24(18-20)36-7-2)31(29(35)28(25)34)15-9-14-30(4)5/h10-13,17-18,26,32-33H,6-9,14-16H2,1-5H3/b27-25-.

What are the key properties of (4Z)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione?

(4Z)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 510.63 g/mol, XLogP of 4.65, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 45126816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).