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

C27H21Cl2NO5 — CID 41020176

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

(5S)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 41020176) has the molecular formula C27H21Cl2NO5 and a molecular weight of 510.37 g/mol. Its IUPAC name is (5S)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• PubChem CID: 41020176
• Molecular Formula: C27H21Cl2NO5
• Molecular Weight: 510.37 g/mol
• Exact Mass: 509.08
• IUPAC Name: (5S)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(CCc2ccccc2)[C@@H](c2ccc(Cl)c(Cl)c2)C1=C(O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H21Cl2NO5/c28-19-8-6-17(14-20(19)29)24-23(25(31)18-7-9-21-22(15-18)35-13-12-34-21)26(32)27(33)30(24)11-10-16-4-2-1-3-5-16/h1-9,14-15,24,31H,10-13H2/t24-/m0/s1
• InChIKey: MSXQZBHQAIGOEW-DEOSSOPVSA-N
• XLogP: 5.43
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.37
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 41020176) is (5S)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCc2ccccc2)[C@@H](c2ccc(Cl)c(Cl)c2)C1=C(O)c1ccc2c(c1)OCCO2.

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

The InChIKey is MSXQZBHQAIGOEW-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H21Cl2NO5/c28-19-8-6-17(14-20(19)29)24-23(25(31)18-7-9-21-22(15-18)35-13-12-34-21)26(32)27(33)30(24)11-10-16-4-2-1-3-5-16/h1-9,14-15,24,31H,10-13H2/t24-/m0/s1.

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

(5S)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 510.37 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41020176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).