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

C30H29NO7 — CID 108689381

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

(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108689381) has the molecular formula C30H29NO7 and a molecular weight of 515.56 g/mol. Its IUPAC name is (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108689381
• Molecular Formula: C30H29NO7
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.19
• IUPAC Name: (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C30H29NO7/c1-18(2)16-36-23-11-7-21(8-12-23)28(32)26-27(20-5-9-22(35-3)10-6-20)31(30(34)29(26)33)15-19-4-13-24-25(14-19)38-17-37-24/h4-14,18,27,32H,15-17H2,1-3H3/b28-26+
• InChIKey: DBCSSTZOVSGOCF-BYCLXTJYSA-N
• XLogP: 5.08
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(1,3-benzodioxol-5-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108689381) is (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1.

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

The InChIKey is DBCSSTZOVSGOCF-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H29NO7/c1-18(2)16-36-23-11-7-21(8-12-23)28(32)26-27(20-5-9-22(35-3)10-6-20)31(30(34)29(26)33)15-19-4-13-24-25(14-19)38-17-37-24/h4-14,18,27,32H,15-17H2,1-3H3/b28-26+.

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

(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 515.56 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108689381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).