(4E)-5-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione

C34H37NO6 — CID 108717599

About (4E)-5-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108717599) has the molecular formula C34H37NO6 and a molecular weight of 555.67 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108717599
• Molecular Formula: C34H37NO6
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.26
• IUPAC Name: (4E)-5-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCCO4)C2c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C34H37NO6/c1-5-6-7-18-39-26-15-10-23(11-16-26)31(36)29-30(22-8-12-24(13-9-22)34(2,3)4)35(33(38)32(29)37)25-14-17-27-28(21-25)41-20-19-40-27/h8-17,21,30,36H,5-7,18-20H2,1-4H3/b31-29+
• InChIKey: QWVMRQTYWSFJRK-OWWNRXNESA-N
• XLogP: 6.95
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-5-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108717599) is (4E)-5-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCCO4)C2c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is QWVMRQTYWSFJRK-OWWNRXNESA-N. The full InChI is InChI=1S/C34H37NO6/c1-5-6-7-18-39-26-15-10-23(11-16-26)31(36)29-30(22-8-12-24(13-9-22)34(2,3)4)35(33(38)32(29)37)25-14-17-27-28(21-25)41-20-19-40-27/h8-17,21,30,36H,5-7,18-20H2,1-4H3/b31-29+.

What are the key properties of (4E)-5-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione?

(4E)-5-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 555.67 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-tert-butylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108717599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).