(4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione

C34H40N2O4 — CID 108711011

About (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108711011) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108711011
• Molecular Formula: C34H40N2O4
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.30
• IUPAC Name: (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(\O)c3cc(C(C)C)c(OC)cc3C)C(=O)C(=O)N2c2ccc(C)cc2C)cc1
• InChI: InChI=1S/C34H40N2O4/c1-9-35(10-2)25-14-12-24(13-15-25)31-30(32(37)27-19-26(20(3)4)29(40-8)18-22(27)6)33(38)34(39)36(31)28-16-11-21(5)17-23(28)7/h11-20,31,37H,9-10H2,1-8H3/b32-30+
• InChIKey: PXGOARLJZYXWHO-NHQGMKOOSA-N
• XLogP: 7.22
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108711011) is (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(\O)c3cc(C(C)C)c(OC)cc3C)C(=O)C(=O)N2c2ccc(C)cc2C)cc1.

What is the InChIKey of (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is PXGOARLJZYXWHO-NHQGMKOOSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-9-35(10-2)25-14-12-24(13-15-25)31-30(32(37)27-19-26(20(3)4)29(40-8)18-22(27)6)33(38)34(39)36(31)28-16-11-21(5)17-23(28)7/h11-20,31,37H,9-10H2,1-8H3/b32-30+.

What are the key properties of (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

(4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 540.70 g/mol, XLogP of 7.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108711011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).