(4E)-1-(3-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

C30H30ClNO6 — CID 108701052

About (4E)-1-(3-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

(4E)-1-(3-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 108701052) has the molecular formula C30H30ClNO6 and a molecular weight of 536.02 g/mol. Its IUPAC name is (4E)-1-(3-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108701052
• Molecular Formula: C30H30ClNO6
• Molecular Weight: 536.02 g/mol
• Exact Mass: 535.18
• IUPAC Name: (4E)-1-(3-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2c2cccc(Cl)c2C)cc1OC
• InChI: InChI=1S/C30H30ClNO6/c1-17(2)16-38-21-12-9-19(10-13-21)28(33)26-27(20-11-14-24(36-4)25(15-20)37-5)32(30(35)29(26)34)23-8-6-7-22(31)18(23)3/h6-15,17,27,33H,16H2,1-5H3/b28-26+
• InChIKey: LTBZZRCKSRQOPO-BYCLXTJYSA-N
• XLogP: 6.33
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.02
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (CID 108701052) is (4E)-1-(3-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2c2cccc(Cl)c2C)cc1OC.

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

The InChIKey is LTBZZRCKSRQOPO-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H30ClNO6/c1-17(2)16-38-21-12-9-19(10-13-21)28(33)26-27(20-11-14-24(36-4)25(15-20)37-5)32(30(35)29(26)34)23-8-6-7-22(31)18(23)3/h6-15,17,27,33H,16H2,1-5H3/b28-26+.

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

(4E)-1-(3-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 536.02 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108701052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).