(4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C25H29NO7 — CID 98350710

IUPAC(4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C25H29NO7/c1-15-13-16(31-3)7-9-18(15)23(27)21-22(19-14-17(32-4)8-10-20(19)33-5)26(11-6-12-30-2)25(29)24(21)28/h7-10,13-14,22,27H,6,11-12H2,1-5H3/b23-21+/t22-/m0/s1
InChIKeyOAJYHXJCKQLMIH-MOBKVPTQSA-N
MW455.51 g/mol
LogP3.48
Rot. Bonds9

About (4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 98350710) has the molecular formula C25H29NO7 and a molecular weight of 455.51 g/mol. Its IUPAC name is (4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID98350710
Molecular FormulaC25H29NO7
Molecular Weight455.51 g/mol
Exact Mass455.19
IUPAC Name(4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C25H29NO7/c1-15-13-16(31-3)7-9-18(15)23(27)21-22(19-14-17(32-4)8-10-20(19)33-5)26(11-6-12-30-2)25(29)24(21)28/h7-10,13-14,22,27H,6,11-12H2,1-5H3/b23-21+/t22-/m0/s1
InChIKeyOAJYHXJCKQLMIH-MOBKVPTQSA-N
XLogP3.48
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.48
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

(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 40983874
4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3147689
(5R)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 41024430
(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 7395189
(5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 41073458
(4E,5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 98377945
4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 3147683
(5R)-5-(2-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 40995311
5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 2917725
(4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5447991
(5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 27882748
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4504982

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 98350710) is (4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1cc(OC)ccc1OC.
What is the InChIKey of (4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is OAJYHXJCKQLMIH-MOBKVPTQSA-N. The full InChI is InChI=1S/C25H29NO7/c1-15-13-16(31-3)7-9-18(15)23(27)21-22(19-14-17(32-4)8-10-20(19)33-5)26(11-6-12-30-2)25(29)24(21)28/h7-10,13-14,22,27H,6,11-12H2,1-5H3/b23-21+/t22-/m0/s1.
What are the key properties of (4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 455.51 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98350710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).