(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-prop-2-enoxyphenyl)-1-propylpyrrolidine-2,3-dione

C27H31NO5 — CID 108664736

About (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-prop-2-enoxyphenyl)-1-propylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-prop-2-enoxyphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108664736) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-prop-2-enoxyphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-prop-2-enoxyphenyl)-1-propylpyrrolidine-2,3-dione
• PubChem CID: 108664736
• Molecular Formula: C27H31NO5
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.22
• IUPAC Name: (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-prop-2-enoxyphenyl)-1-propylpyrrolidine-2,3-dione
• SMILES: C=CCOc1cccc(C2/C(=C(/O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCC)c1
• InChI: InChI=1S/C27H31NO5/c1-5-14-28-24(20-8-7-9-22(16-20)32-15-6-2)23(26(30)27(28)31)25(29)19-10-12-21(13-11-19)33-17-18(3)4/h6-13,16,18,24,29H,2,5,14-15,17H2,1,3-4H3/b25-23-
• InChIKey: VAOOPLXGKYRNTL-BZZOAKBMSA-N
• XLogP: 5.12
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	5.12
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-prop-2-enoxyphenyl)-1-propylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-prop-2-enoxyphenyl)-1-propylpyrrolidine-2,3-dione (CID 108664736) is (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-prop-2-enoxyphenyl)-1-propylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-prop-2-enoxyphenyl)-1-propylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-prop-2-enoxyphenyl)-1-propylpyrrolidine-2,3-dione is C=CCOc1cccc(C2/C(=C(/O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCC)c1.

What is the InChIKey of (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-prop-2-enoxyphenyl)-1-propylpyrrolidine-2,3-dione?

The InChIKey is VAOOPLXGKYRNTL-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H31NO5/c1-5-14-28-24(20-8-7-9-22(16-20)32-15-6-2)23(26(30)27(28)31)25(29)19-10-12-21(13-11-19)33-17-18(3)4/h6-13,16,18,24,29H,2,5,14-15,17H2,1,3-4H3/b25-23-.

What are the key properties of (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-prop-2-enoxyphenyl)-1-propylpyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-prop-2-enoxyphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 449.55 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-prop-2-enoxyphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108664736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).