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

C24H27NO5 — CID 7103405

IUPAC(5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCCOC)c1
InChIInChI=1S/C24H27NO5/c1-4-30-19-8-5-7-18(15-19)21-20(22(26)17-11-9-16(2)10-12-17)23(27)24(28)25(21)13-6-14-29-3/h5,7-12,15,21,26H,4,6,13-14H2,1-3H3/t21-/m0/s1
InChIKeyVUJCMRUQGBIGNU-NRFANRHFSA-N
MW409.48 g/mol
LogP3.85
Rot. Bonds8

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

(5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 7103405) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID7103405
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCCOC)c1
InChIInChI=1S/C24H27NO5/c1-4-30-19-8-5-7-18(15-19)21-20(22(26)17-11-9-16(2)10-12-17)23(27)24(28)25(21)13-6-14-29-3/h5,7-12,15,21,26H,4,6,13-14H2,1-3H3/t21-/m0/s1
InChIKeyVUJCMRUQGBIGNU-NRFANRHFSA-N
XLogP3.85
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108611934
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6120868
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6997030
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619760
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108712728
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108636493
(4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108636434
3-[(2R)-2-(3-ethoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 6959686
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6170097
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108611935
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108636525
(4E)-5-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169963

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 7103405) is (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is CCOc1cccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCCOC)c1.
What is the InChIKey of (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is VUJCMRUQGBIGNU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27NO5/c1-4-30-19-8-5-7-18(15-19)21-20(22(26)17-11-9-16(2)10-12-17)23(27)24(28)25(21)13-6-14-29-3/h5,7-12,15,21,26H,4,6,13-14H2,1-3H3/t21-/m0/s1.
What are the key properties of (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 409.48 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 7103405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).