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

C35H42N2O4 — CID 108711359

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

(4E)-5-[4-(diethylamino)phenyl]-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108711359) has the molecular formula C35H42N2O4 and a molecular weight of 554.73 g/mol. Its IUPAC name is (4E)-5-[4-(diethylamino)phenyl]-1-[(2,5-dimethylphenyl)methyl]-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-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108711359
• Molecular Formula: C35H42N2O4
• Molecular Weight: 554.73 g/mol
• Exact Mass: 554.31
• IUPAC Name: (4E)-5-[4-(diethylamino)phenyl]-1-[(2,5-dimethylphenyl)methyl]-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)N2Cc2cc(C)ccc2C)cc1
• InChI: InChI=1S/C35H42N2O4/c1-9-36(10-2)27-15-13-25(14-16-27)32-31(33(38)29-19-28(21(3)4)30(41-8)18-24(29)7)34(39)35(40)37(32)20-26-17-22(5)11-12-23(26)6/h11-19,21,32,38H,9-10,20H2,1-8H3/b33-31+
• InChIKey: GXMNMFDWHXFKTN-QOSDPKFLSA-N
• XLogP: 7.21
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.73
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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-[(2,5-dimethylphenyl)methyl]-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-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108711359) is (4E)-5-[4-(diethylamino)phenyl]-1-[(2,5-dimethylphenyl)methyl]-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-[(2,5-dimethylphenyl)methyl]-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-[(2,5-dimethylphenyl)methyl]-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)N2Cc2cc(C)ccc2C)cc1.

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

The InChIKey is GXMNMFDWHXFKTN-QOSDPKFLSA-N. The full InChI is InChI=1S/C35H42N2O4/c1-9-36(10-2)27-15-13-25(14-16-27)32-31(33(38)29-19-28(21(3)4)30(41-8)18-24(29)7)34(39)35(40)37(32)20-26-17-22(5)11-12-23(26)6/h11-19,21,32,38H,9-10,20H2,1-8H3/b33-31+.

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

(4E)-5-[4-(diethylamino)phenyl]-1-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 554.73 g/mol, XLogP of 7.21, 9 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-[(2,5-dimethylphenyl)methyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108711359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).