(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione

C31H32ClNO5 — CID 108712955

About (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione

(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione (PubChem CID 108712955) has the molecular formula C31H32ClNO5 and a molecular weight of 534.05 g/mol. Its IUPAC name is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione
• PubChem CID: 108712955
• Molecular Formula: C31H32ClNO5
• Molecular Weight: 534.05 g/mol
• Exact Mass: 533.20
• IUPAC Name: (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(OC(C)(C)C)cc3)C2c2cccc(C)c2)ccc1Cl
• InChI: InChI=1S/C31H32ClNO5/c1-6-37-25-17-22(12-15-24(25)32)28(34)26-27(21-9-7-8-19(2)16-21)33(30(36)29(26)35)18-20-10-13-23(14-11-20)38-31(3,4)5/h7-17,27,34H,6,18H2,1-5H3/b28-26-
• InChIKey: SYTVAPSANRKXEV-SGEDCAFJSA-N
• XLogP: 6.85
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.05
LogP ≤ 5	6.85
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 (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione (CID 108712955) is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione is CCOc1cc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(OC(C)(C)C)cc3)C2c2cccc(C)c2)ccc1Cl.

What is the InChIKey of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione?

The InChIKey is SYTVAPSANRKXEV-SGEDCAFJSA-N. The full InChI is InChI=1S/C31H32ClNO5/c1-6-37-25-17-22(12-15-24(25)32)28(34)26-27(21-9-7-8-19(2)16-21)33(30(36)29(26)35)18-20-10-13-23(14-11-20)38-31(3,4)5/h7-17,27,34H,6,18H2,1-5H3/b28-26-.

What are the key properties of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione?

(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione has a molecular weight of 534.05 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108712955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).