(5S)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione

C24H25NO4 — CID 27308391

IUPAC(5S)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCN1C(=O)C(=O)C(=C(O)c2ccc(OCC)c(C)c2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C24H25NO4/c1-5-13-25-21(17-9-7-15(3)8-10-17)20(23(27)24(25)28)22(26)18-11-12-19(29-6-2)16(4)14-18/h5,7-12,14,21,26H,1,6,13H2,2-4H3/t21-/m0/s1
InChIKeyMNXFUHNXWBVRJB-NRFANRHFSA-N
MW391.47 g/mol
LogP4.31
Rot. Bonds6

About (5S)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione

(5S)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione (PubChem CID 27308391) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is (5S)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
PubChem CID27308391
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name(5S)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCN1C(=O)C(=O)C(=C(O)c2ccc(OCC)c(C)c2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C24H25NO4/c1-5-13-25-21(17-9-7-15(3)8-10-17)20(23(27)24(25)28)22(26)18-11-12-19(29-6-2)16(4)14-18/h5,7-12,14,21,26H,1,6,13H2,2-4H3/t21-/m0/s1
InChIKeyMNXFUHNXWBVRJB-NRFANRHFSA-N
XLogP4.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 56693644
(5S)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenyl-1-prop-2-enylpyrrolidine-2,3-dione
CID 27305800
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 31593070
1-[3-(diethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4319328
5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 3510191
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 7395176
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 23851617
(5R)-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 31593357
(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 41300058
(4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108615895
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640661
(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108620795

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione (CID 27308391) is (5S)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione is C=CCN1C(=O)C(=O)C(=C(O)c2ccc(OCC)c(C)c2)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of (5S)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
The InChIKey is MNXFUHNXWBVRJB-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25NO4/c1-5-13-25-21(17-9-7-15(3)8-10-17)20(23(27)24(25)28)22(26)18-11-12-19(29-6-2)16(4)14-18/h5,7-12,14,21,26H,1,6,13H2,2-4H3/t21-/m0/s1.
What are the key properties of (5S)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
(5S)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione has a molecular weight of 391.47 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione is sourced from PubChem (CID 27308391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).