(4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione

C32H36N2O6 — CID 108705885

About (4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108705885) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is (4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108705885
• Molecular Formula: C32H36N2O6
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.26
• IUPAC Name: (4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)c(OC)c3)C2c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C32H36N2O6/c1-6-7-8-19-40-25-16-11-22(12-17-25)30(35)28-29(21-9-13-23(14-10-21)33(2)3)34(32(37)31(28)36)24-15-18-26(38-4)27(20-24)39-5/h9-18,20,29,35H,6-8,19H2,1-5H3/b30-28+
• InChIKey: QLOVODDIIGRSER-SJCQXOIGSA-N
• XLogP: 5.97
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
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 (4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108705885) is (4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)c(OC)c3)C2c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of (4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is QLOVODDIIGRSER-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-6-7-8-19-40-25-16-11-22(12-17-25)30(35)28-29(21-9-13-23(14-10-21)33(2)3)34(32(37)31(28)36)24-15-18-26(38-4)27(20-24)39-5/h9-18,20,29,35H,6-8,19H2,1-5H3/b30-28+.

What are the key properties of (4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione?

(4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 544.65 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108705885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).