(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione

C22H23NO5 — CID 98373963

IUPAC(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1
InChIInChI=1S/C22H23NO5/c1-14-13-16(28-3)9-10-17(14)20(24)18-19(15-7-5-4-6-8-15)23(11-12-27-2)22(26)21(18)25/h4-10,13,19,24H,11-12H2,1-3H3/b20-18+/t19-/m0/s1
InChIKeyVKMZLHOYMHLTLI-WOOAAIBNSA-N
MW381.43 g/mol
LogP3.07
Rot. Bonds6

About (4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione

(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 98373963) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
PubChem CID98373963
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1
InChIInChI=1S/C22H23NO5/c1-14-13-16(28-3)9-10-17(14)20(24)18-19(15-7-5-4-6-8-15)23(11-12-27-2)22(26)21(18)25/h4-10,13,19,24H,11-12H2,1-3H3/b20-18+/t19-/m0/s1
InChIKeyVKMZLHOYMHLTLI-WOOAAIBNSA-N
XLogP3.07
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 3147683
(5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 40928279
(4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98377404
5-(3-bromophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 3462965
(5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 40504367
5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 3147677
(4E,5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 98377945
diethyl-[2-[(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium
CID 7409162
5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 2917725
5-(2-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 3147678
(4E,5S)-5-(2-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98345671
(4Z)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108705320

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione (CID 98373963) is (4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1.
What is the InChIKey of (4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is VKMZLHOYMHLTLI-WOOAAIBNSA-N. The full InChI is InChI=1S/C22H23NO5/c1-14-13-16(28-3)9-10-17(14)20(24)18-19(15-7-5-4-6-8-15)23(11-12-27-2)22(26)21(18)25/h4-10,13,19,24H,11-12H2,1-3H3/b20-18+/t19-/m0/s1.
What are the key properties of (4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione?
(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 381.43 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 98373963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).