(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione

C29H28ClNO6 — CID 108699090

About (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108699090) has the molecular formula C29H28ClNO6 and a molecular weight of 522.00 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108699090
• Molecular Formula: C29H28ClNO6
• Molecular Weight: 522.00 g/mol
• Exact Mass: 521.16
• IUPAC Name: (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2/C(=C(\O)c3cc(OC)ccc3Cl)C(=O)C(=O)N2c2ccc(OCC(C)C)cc2)c1
• InChI: InChI=1S/C29H28ClNO6/c1-17(2)16-37-20-10-8-19(9-11-20)31-26(18-6-5-7-21(14-18)35-3)25(28(33)29(31)34)27(32)23-15-22(36-4)12-13-24(23)30/h5-15,17,26,32H,16H2,1-4H3/b27-25+
• InChIKey: NFCLFSHSIAGNFQ-IMVLJIQESA-N
• XLogP: 6.02
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.00
LogP ≤ 5	6.02
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)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (CID 108699090) is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3cc(OC)ccc3Cl)C(=O)C(=O)N2c2ccc(OCC(C)C)cc2)c1.

What is the InChIKey of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

The InChIKey is NFCLFSHSIAGNFQ-IMVLJIQESA-N. The full InChI is InChI=1S/C29H28ClNO6/c1-17(2)16-37-20-10-8-19(9-11-20)31-26(18-6-5-7-21(14-18)35-3)25(28(33)29(31)34)27(32)23-15-22(36-4)12-13-24(23)30/h5-15,17,26,32H,16H2,1-4H3/b27-25+.

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

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 522.00 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108699090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).