(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C32H26N2O6 — CID 94483952

About (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 94483952) has the molecular formula C32H26N2O6 and a molecular weight of 534.57 g/mol. Its IUPAC name is (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 94483952
• Molecular Formula: C32H26N2O6
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.18
• IUPAC Name: (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(OCc3ccccc3)c2)C1=C(O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C32H26N2O6/c35-30(24-11-12-26-27(17-24)39-15-14-38-26)28-29(34(32(37)31(28)36)19-22-8-5-13-33-18-22)23-9-4-10-25(16-23)40-20-21-6-2-1-3-7-21/h1-13,16-18,29,35H,14-15,19-20H2/t29-/m0/s1
• InChIKey: MUGQYZSPADBXIW-LJAQVGFWSA-N
• XLogP: 5.05
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	5.05
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 (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 94483952) is (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(OCc3ccccc3)c2)C1=C(O)c1ccc2c(c1)OCCO2.

What is the InChIKey of (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is MUGQYZSPADBXIW-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H26N2O6/c35-30(24-11-12-26-27(17-24)39-15-14-38-26)28-29(34(32(37)31(28)36)19-22-8-5-13-33-18-22)23-9-4-10-25(16-23)40-20-21-6-2-1-3-7-21/h1-13,16-18,29,35H,14-15,19-20H2/t29-/m0/s1.

What are the key properties of (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 534.57 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 94483952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).