(4E,5R)-1-benzyl-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione

C30H29NO6 — CID 98376029

About (4E,5R)-1-benzyl-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione

(4E,5R)-1-benzyl-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione (PubChem CID 98376029) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is (4E,5R)-1-benzyl-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-benzyl-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98376029
• Molecular Formula: C30H29NO6
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.20
• IUPAC Name: (4E,5R)-1-benzyl-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)c1
• InChI: InChI=1S/C30H29NO6/c1-2-3-14-35-23-11-7-10-21(17-23)27-26(28(32)22-12-13-24-25(18-22)37-16-15-36-24)29(33)30(34)31(27)19-20-8-5-4-6-9-20/h4-13,17-18,27,32H,2-3,14-16,19H2,1H3/b28-26+/t27-/m1/s1
• InChIKey: RDYKTEAZSBDBNO-UUALVTFQSA-N
• XLogP: 5.26
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	5.26
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,5R)-1-benzyl-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-benzyl-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione (CID 98376029) is (4E,5R)-1-benzyl-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-1-benzyl-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)c1.

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

The InChIKey is RDYKTEAZSBDBNO-UUALVTFQSA-N. The full InChI is InChI=1S/C30H29NO6/c1-2-3-14-35-23-11-7-10-21(17-23)27-26(28(32)22-12-13-24-25(18-22)37-16-15-36-24)29(33)30(34)31(27)19-20-8-5-4-6-9-20/h4-13,17-18,27,32H,2-3,14-16,19H2,1H3/b28-26+/t27-/m1/s1.

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

(4E,5R)-1-benzyl-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione has a molecular weight of 499.56 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-benzyl-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98376029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).