(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C27H24Cl2N2O4 — CID 108695327

About (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108695327) has the molecular formula C27H24Cl2N2O4 and a molecular weight of 511.41 g/mol. Its IUPAC name is (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108695327
• Molecular Formula: C27H24Cl2N2O4
• Molecular Weight: 511.41 g/mol
• Exact Mass: 510.11
• IUPAC Name: (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CC(C)COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C27H24Cl2N2O4/c1-16(2)15-35-20-8-5-18(6-9-20)25(32)23-24(19-7-10-21(28)22(29)12-19)31(27(34)26(23)33)14-17-4-3-11-30-13-17/h3-13,16,24,32H,14-15H2,1-2H3/b25-23-
• InChIKey: HBMQEFHGIZRSBO-BZZOAKBMSA-N
• XLogP: 6.05
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.41
LogP ≤ 5	6.05
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)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 108695327) is (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CC(C)COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is HBMQEFHGIZRSBO-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H24Cl2N2O4/c1-16(2)15-35-20-8-5-18(6-9-20)25(32)23-24(19-7-10-21(28)22(29)12-19)31(27(34)26(23)33)14-17-4-3-11-30-13-17/h3-13,16,24,32H,14-15H2,1-2H3/b25-23-.

What are the key properties of (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 511.41 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108695327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).