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

C30H31ClN2O4 — CID 108710665

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

(4E)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108710665) has the molecular formula C30H31ClN2O4 and a molecular weight of 519.04 g/mol. Its IUPAC name is (4E)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108710665
• Molecular Formula: C30H31ClN2O4
• Molecular Weight: 519.04 g/mol
• Exact Mass: 518.20
• IUPAC Name: (4E)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(\O)c3cc(C)cc(C)c3OC)C(=O)C(=O)N2c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C30H31ClN2O4/c1-6-32(7-2)22-12-8-20(9-13-22)26-25(27(34)24-17-18(3)16-19(4)29(24)37-5)28(35)30(36)33(26)23-14-10-21(31)11-15-23/h8-17,26,34H,6-7H2,1-5H3/b27-25+
• InChIKey: JAVCLYGLMXUEOQ-IMVLJIQESA-N
• XLogP: 6.44
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.04
LogP ≤ 5	6.44
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)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108710665) is (4E)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(\O)c3cc(C)cc(C)c3OC)C(=O)C(=O)N2c2ccc(Cl)cc2)cc1.

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

The InChIKey is JAVCLYGLMXUEOQ-IMVLJIQESA-N. The full InChI is InChI=1S/C30H31ClN2O4/c1-6-32(7-2)22-12-8-20(9-13-22)26-25(27(34)24-17-18(3)16-19(4)29(24)37-5)28(35)30(36)33(26)23-14-10-21(31)11-15-23/h8-17,26,34H,6-7H2,1-5H3/b27-25+.

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

(4E)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 519.04 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108710665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).