(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione

C33H36ClNO4 — CID 108718783

About (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108718783) has the molecular formula C33H36ClNO4 and a molecular weight of 546.11 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108718783
• Molecular Formula: C33H36ClNO4
• Molecular Weight: 546.11 g/mol
• Exact Mass: 545.23
• IUPAC Name: (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(Cl)c3)C2c2ccc(C(C)(C)C)cc2)cc1C(C)C
• InChI: InChI=1S/C33H36ClNO4/c1-18(2)24-17-25(20(4)15-27(24)39-8)30(36)28-29(21-10-12-22(13-11-21)33(5,6)7)35(32(38)31(28)37)23-14-9-19(3)26(34)16-23/h9-18,29,36H,1-8H3/b30-28+
• InChIKey: GKOIUZULRMBBAH-SJCQXOIGSA-N
• XLogP: 8.01
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.11
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108718783) is (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(Cl)c3)C2c2ccc(C(C)(C)C)cc2)cc1C(C)C.

What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is GKOIUZULRMBBAH-SJCQXOIGSA-N. The full InChI is InChI=1S/C33H36ClNO4/c1-18(2)24-17-25(20(4)15-27(24)39-8)30(36)28-29(21-10-12-22(13-11-21)33(5,6)7)35(32(38)31(28)37)23-14-9-19(3)26(34)16-23/h9-18,29,36H,1-8H3/b30-28+.

What are the key properties of (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 546.11 g/mol, XLogP of 8.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108718783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).