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

C25H26Cl2N2O5 — CID 27308525

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

(5S)-5-(2,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione (PubChem CID 27308525) has the molecular formula C25H26Cl2N2O5 and a molecular weight of 505.40 g/mol. Its IUPAC name is (5S)-5-(2,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-5-(2,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 27308525
• Molecular Formula: C25H26Cl2N2O5
• Molecular Weight: 505.40 g/mol
• Exact Mass: 504.12
• IUPAC Name: (5S)-5-(2,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
• SMILES: CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H26Cl2N2O5/c1-3-28(4-2)9-10-29-22(17-7-6-16(26)14-18(17)27)21(24(31)25(29)32)23(30)15-5-8-19-20(13-15)34-12-11-33-19/h5-8,13-14,22,30H,3-4,9-12H2,1-2H3/t22-/m1/s1
• InChIKey: MUNMFIDKZNRDNF-JOCHJYFZSA-N
• XLogP: 4.53
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.40
LogP ≤ 5	4.53
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 (5S)-5-(2,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (5S)-5-(2,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione (CID 27308525) is (5S)-5-(2,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-5-(2,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is MUNMFIDKZNRDNF-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26Cl2N2O5/c1-3-28(4-2)9-10-29-22(17-7-6-16(26)14-18(17)27)21(24(31)25(29)32)23(30)15-5-8-19-20(13-15)34-12-11-33-19/h5-8,13-14,22,30H,3-4,9-12H2,1-2H3/t22-/m1/s1.

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

(5S)-5-(2,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione has a molecular weight of 505.40 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(2,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 27308525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).