(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C31H32N2O5 — CID 98353469

About (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98353469) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98353469
• Molecular Formula: C31H32N2O5
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.23
• IUPAC Name: (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1
• InChI: InChI=1S/C31H32N2O5/c1-20-16-24-17-23(12-13-26(24)38-20)29(34)27-28(33(15-14-32(2)3)31(36)30(27)35)22-10-7-11-25(18-22)37-19-21-8-5-4-6-9-21/h4-13,17-18,20,28,34H,14-16,19H2,1-3H3/b29-27+/t20-,28-/m0/s1
• InChIKey: CHKIOSBIAQZYPB-YFVVEFNMSA-N
• XLogP: 4.57
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.57
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 (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 98353469) is (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3cccc(OCc4ccccc4)c3)ccc2O1.

What is the InChIKey of (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is CHKIOSBIAQZYPB-YFVVEFNMSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-20-16-24-17-23(12-13-26(24)38-20)29(34)27-28(33(15-14-32(2)3)31(36)30(27)35)22-10-7-11-25(18-22)37-19-21-8-5-4-6-9-21/h4-13,17-18,20,28,34H,14-16,19H2,1-3H3/b29-27+/t20-,28-/m0/s1.

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

(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 512.61 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98353469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).