(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

C31H40N2O5 — CID 28875272

About (5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 28875272) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is (5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 28875272
• Molecular Formula: C31H40N2O5
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.29
• IUPAC Name: (5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OCCC(C)C)c1
• InChI: InChI=1S/C31H40N2O5/c1-6-32(7-2)14-15-33-28(22-9-8-10-25(19-22)37-16-13-20(3)4)27(30(35)31(33)36)29(34)23-11-12-26-24(18-23)17-21(5)38-26/h8-12,18-21,28,34H,6-7,13-17H2,1-5H3/t21-,28+/m0/s1
• InChIKey: XHYDSTCFOPPTQR-RBTNQOKQSA-N
• XLogP: 5.20
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	5.20
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 (5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (CID 28875272) is (5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OCCC(C)C)c1.

What is the InChIKey of (5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The InChIKey is XHYDSTCFOPPTQR-RBTNQOKQSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-6-32(7-2)14-15-33-28(22-9-8-10-25(19-22)37-16-13-20(3)4)27(30(35)31(33)36)29(34)23-11-12-26-24(18-23)17-21(5)38-26/h8-12,18-21,28,34H,6-7,13-17H2,1-5H3/t21-,28+/m0/s1.

What are the key properties of (5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 520.67 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 28875272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).