(5S)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C28H33NO7 — CID 41031247

IUPAC(5S)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCOC)cc1OCC
InChIInChI=1S/C28H33NO7/c1-5-34-22-11-8-18(16-23(22)35-6-2)25-24(27(31)28(32)29(25)12-7-13-33-4)26(30)19-9-10-21-20(15-19)14-17(3)36-21/h8-11,15-17,25,30H,5-7,12-14H2,1-4H3/t17-,25+/m1/s1
InChIKeyOBSCDSMUWGWNKJ-NSYGIPOTSA-N
MW495.57 g/mol
LogP4.27
Rot. Bonds10

About (5S)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(5S)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 41031247) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is (5S)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID41031247
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name(5S)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCOC)cc1OCC
InChIInChI=1S/C28H33NO7/c1-5-34-22-11-8-18(16-23(22)35-6-2)25-24(27(31)28(32)29(25)12-7-13-33-4)26(30)19-9-10-21-20(15-19)14-17(3)36-21/h8-11,15-17,25,30H,5-7,12-14H2,1-4H3/t17-,25+/m1/s1
InChIKeyOBSCDSMUWGWNKJ-NSYGIPOTSA-N
XLogP4.27
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4505201
(5S)-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 41012198
(4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580765
(4E,5R)-5-(3,4-diethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 98378238
5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4505190
(4Z)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 51048345
(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)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6132263
(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108693379
5-(2-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4505192
(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 9498151
(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 6222746

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 41031247) is (5S)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is CCOc1ccc([C@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCOC)cc1OCC.
What is the InChIKey of (5S)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is OBSCDSMUWGWNKJ-NSYGIPOTSA-N. The full InChI is InChI=1S/C28H33NO7/c1-5-34-22-11-8-18(16-23(22)35-6-2)25-24(27(31)28(32)29(25)12-7-13-33-4)26(30)19-9-10-21-20(15-19)14-17(3)36-21/h8-11,15-17,25,30H,5-7,12-14H2,1-4H3/t17-,25+/m1/s1.
What are the key properties of (5S)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(5S)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 495.57 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41031247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).