(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione

C33H35NO7 — CID 98381455

About (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione

(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 98381455) has the molecular formula C33H35NO7 and a molecular weight of 557.64 g/mol. Its IUPAC name is (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• PubChem CID: 98381455
• Molecular Formula: C33H35NO7
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.24
• IUPAC Name: (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• SMILES: COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)ccc1OCCC(C)C
• InChI: InChI=1S/C33H35NO7/c1-21(2)14-16-39-25-11-9-23(19-27(25)38-3)30-29(31(35)24-10-12-26-28(20-24)41-18-17-40-26)32(36)33(37)34(30)15-13-22-7-5-4-6-8-22/h4-12,19-21,30,35H,13-18H2,1-3H3/b31-29+/t30-/m1/s1
• InChIKey: KDUYQVHBPUCGQU-VEZPTTSMSA-N
• XLogP: 5.56
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	5.56
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,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 98381455) is (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione is COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCc2ccccc2)ccc1OCCC(C)C.

What is the InChIKey of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The InChIKey is KDUYQVHBPUCGQU-VEZPTTSMSA-N. The full InChI is InChI=1S/C33H35NO7/c1-21(2)14-16-39-25-11-9-23(19-27(25)38-3)30-29(31(35)24-10-12-26-28(20-24)41-18-17-40-26)32(36)33(37)34(30)15-13-22-7-5-4-6-8-22/h4-12,19-21,30,35H,13-18H2,1-3H3/b31-29+/t30-/m1/s1.

What are the key properties of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 557.64 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98381455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).