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

C24H27NO6 — CID 7395189

IUPAC(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C24H27NO6/c1-15-6-8-16(9-7-15)22(26)20-21(18-14-17(30-3)10-11-19(18)31-4)25(12-5-13-29-2)24(28)23(20)27/h6-11,14,21,26H,5,12-13H2,1-4H3/t21-/m0/s1
InChIKeyNCOZXJHXMORKJA-NRFANRHFSA-N
MW425.48 g/mol
LogP3.47
Rot. Bonds8

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

(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 7395189) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID7395189
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C24H27NO6/c1-15-6-8-16(9-7-15)22(26)20-21(18-14-17(30-3)10-11-19(18)31-4)25(12-5-13-29-2)24(28)23(20)27/h6-11,14,21,26H,5,12-13H2,1-4H3/t21-/m0/s1
InChIKeyNCOZXJHXMORKJA-NRFANRHFSA-N
XLogP3.47
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

(5R)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 41024430
4-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 6614963
(4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98350710
(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 40983874
3-[(3Z)-2-(2,5-dimethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 23823310
1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 2949520
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4504982
(5R)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1071582
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98367409
(4Z)-5-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6165826
1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione;methane
CID 159146001
(4E)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 6259178

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 7395189) is (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)[C@@H]1c1cc(OC)ccc1OC.
What is the InChIKey of (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is NCOZXJHXMORKJA-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27NO6/c1-15-6-8-16(9-7-15)22(26)20-21(18-14-17(30-3)10-11-19(18)31-4)25(12-5-13-29-2)24(28)23(20)27/h6-11,14,21,26H,5,12-13H2,1-4H3/t21-/m0/s1.
What are the key properties of (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 425.48 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 7395189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).