(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione

C30H31NO5 — CID 108597648

About (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108597648) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108597648
• Molecular Formula: C30H31NO5
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.22
• IUPAC Name: (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OCC(C)C)c3)C2c2ccccc2)c1
• InChI: InChI=1S/C30H31NO5/c1-4-16-35-25-15-9-13-23(18-25)31-27(21-10-6-5-7-11-21)26(29(33)30(31)34)28(32)22-12-8-14-24(17-22)36-19-20(2)3/h5-15,17-18,20,27,32H,4,16,19H2,1-3H3/b28-26+
• InChIKey: XJIZHXAZESXJSV-BYCLXTJYSA-N
• XLogP: 6.14
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	6.14
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 (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 108597648) is (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OCC(C)C)c3)C2c2ccccc2)c1.

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

The InChIKey is XJIZHXAZESXJSV-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H31NO5/c1-4-16-35-25-15-9-13-23(18-25)31-27(21-10-6-5-7-11-21)26(29(33)30(31)34)28(32)22-12-8-14-24(17-22)36-19-20(2)3/h5-15,17-18,20,27,32H,4,16,19H2,1-3H3/b28-26+.

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

(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 485.58 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108597648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).