(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C22H22N2O5 — CID 6131962

IUPAC(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)CC(C)O3)C1c1cccnc1
InChIInChI=1S/C22H22N2O5/c1-13-10-16-11-14(5-6-17(16)29-13)20(25)18-19(15-4-3-7-23-12-15)24(8-9-28-2)22(27)21(18)26/h3-7,11-13,19,25H,8-10H2,1-2H3/b20-18+
InChIKeyNWBFIRUFRABYRO-CZIZESTLSA-N
MW394.43 g/mol
LogP2.47
Rot. Bonds5

About (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 6131962) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID6131962
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)CC(C)O3)C1c1cccnc1
InChIInChI=1S/C22H22N2O5/c1-13-10-16-11-14(5-6-17(16)29-13)20(25)18-19(15-4-3-7-23-12-15)24(8-9-28-2)22(27)21(18)26/h3-7,11-13,19,25H,8-10H2,1-2H3/b20-18+
InChIKeyNWBFIRUFRABYRO-CZIZESTLSA-N
XLogP2.47
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.47
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'}

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Related Compounds

(5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 11904446
(4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7072452
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6132694
(4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98362912
(4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98362910
1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 4503499
(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 6259440
4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 4507357
(4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 41012490
(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 35793407
(5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 35793416
(4E,5R)-1-benzyl-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98353539

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 6131962) is (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)CC(C)O3)C1c1cccnc1.
What is the InChIKey of (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is NWBFIRUFRABYRO-CZIZESTLSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-13-10-16-11-14(5-6-17(16)29-13)20(25)18-19(15-4-3-7-23-12-15)24(8-9-28-2)22(27)21(18)26/h3-7,11-13,19,25H,8-10H2,1-2H3/b20-18+.
What are the key properties of (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 394.43 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 6131962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).