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

C26H30N2O5 — CID 40984629

IUPAC(4E,5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C26H30N2O5/c1-5-32-20-8-6-7-17(15-20)23-22(25(30)26(31)28(23)12-11-27(3)4)24(29)18-9-10-21-19(14-18)13-16(2)33-21/h6-10,14-16,23,29H,5,11-13H2,1-4H3/b24-22+/t16-,23+/m1/s1
InChIKeyXVMODKPDUQNFEA-KZVIGXRYSA-N
MW450.54 g/mol
LogP3.39
Rot. Bonds7

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

(4E,5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 40984629) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is (4E,5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
PubChem CID40984629
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name(4E,5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C26H30N2O5/c1-5-32-20-8-6-7-17(15-20)23-22(25(30)26(31)28(23)12-11-27(3)4)24(29)18-9-10-21-19(14-18)13-16(2)33-21/h6-10,14-16,23,29H,5,11-13H2,1-4H3/b24-22+/t16-,23+/m1/s1
InChIKeyXVMODKPDUQNFEA-KZVIGXRYSA-N
XLogP3.39
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze (4E,5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28876356
(5S)-1-[2-(diethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 28803575
(4E,5R)-5-(3-butoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 98381439
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 41020216
(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
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40905589
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
CID 40955431
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
CID 98278074
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28857221
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 6081705
(5R)-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 41039702
(4E,5R)-5-(3-ethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 41012130

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 40984629) is (4E,5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)c1.
What is the InChIKey of (4E,5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?
The InChIKey is XVMODKPDUQNFEA-KZVIGXRYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-5-32-20-8-6-7-17(15-20)23-22(25(30)26(31)28(23)12-11-27(3)4)24(29)18-9-10-21-19(14-18)13-16(2)33-21/h6-10,14-16,23,29H,5,11-13H2,1-4H3/b24-22+/t16-,23+/m1/s1.
What are the key properties of (4E,5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?
(4E,5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 450.54 g/mol, XLogP of 3.39, 7 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]-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 40984629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).