(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

C30H29NO6 — CID 108683046

About (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108683046) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108683046
• Molecular Formula: C30H29NO6
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.20
• IUPAC Name: (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCc1ccc(C2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C30H29NO6/c1-4-19-5-7-20(8-6-19)27-26(28(32)21-9-12-23(13-10-21)37-18(2)3)29(33)30(34)31(27)22-11-14-24-25(17-22)36-16-15-35-24/h5-14,17-18,27,32H,4,15-16H2,1-3H3/b28-26+
• InChIKey: SVHCAEDSTJHLCB-BYCLXTJYSA-N
• XLogP: 5.43
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	5.43
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108683046) is (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is CCc1ccc(C2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2ccc3c(c2)OCCO3)cc1.

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

The InChIKey is SVHCAEDSTJHLCB-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H29NO6/c1-4-19-5-7-20(8-6-19)27-26(28(32)21-9-12-23(13-10-21)37-18(2)3)29(33)30(34)31(27)22-11-14-24-25(17-22)36-16-15-35-24/h5-14,17-18,27,32H,4,15-16H2,1-3H3/b28-26+.

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

(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 499.56 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108683046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).