(5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)pyrrolidine-2,3-dione

C27H32N2O7 — CID 27304430

About (5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)pyrrolidine-2,3-dione

(5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 27304430) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is (5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 27304430
• Molecular Formula: C27H32N2O7
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.22
• IUPAC Name: (5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OC)cc1OC
• InChI: InChI=1S/C27H32N2O7/c1-5-28(6-2)11-12-29-24(19-9-8-18(33-3)16-21(19)34-4)23(26(31)27(29)32)25(30)17-7-10-20-22(15-17)36-14-13-35-20/h7-10,15-16,24,30H,5-6,11-14H2,1-4H3/t24-/m1/s1
• InChIKey: JFRSJEUWVGEKNB-XMMPIXPASA-N
• XLogP: 3.24
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)pyrrolidine-2,3-dione (CID 27304430) is (5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OC)cc1OC.

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

The InChIKey is JFRSJEUWVGEKNB-XMMPIXPASA-N. The full InChI is InChI=1S/C27H32N2O7/c1-5-28(6-2)11-12-29-24(19-9-8-18(33-3)16-21(19)34-4)23(26(31)27(29)32)25(30)17-7-10-20-22(15-17)36-14-13-35-20/h7-10,15-16,24,30H,5-6,11-14H2,1-4H3/t24-/m1/s1.

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

(5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 496.56 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 27304430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).