(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

C29H28ClNO6 — CID 108681671

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

(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108681671) has the molecular formula C29H28ClNO6 and a molecular weight of 522.00 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108681671
• Molecular Formula: C29H28ClNO6
• Molecular Weight: 522.00 g/mol
• Exact Mass: 521.16
• IUPAC Name: (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC(C)C)c(C)c3)C2c2cccc(O)c2)cc1Cl
• InChI: InChI=1S/C29H28ClNO6/c1-16(2)15-37-23-10-8-19(12-17(23)3)27(33)25-26(18-6-5-7-21(32)13-18)31(29(35)28(25)34)20-9-11-24(36-4)22(30)14-20/h5-14,16,26,32-33H,15H2,1-4H3/b27-25+
• InChIKey: KYDRLOAABFCARL-IMVLJIQESA-N
• XLogP: 6.02
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.00
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
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-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108681671) is (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC(C)C)c(C)c3)C2c2cccc(O)c2)cc1Cl.

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

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

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

(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 522.00 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108681671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).