(5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione

C26H28N2O4 — CID 27309247

IUPAC(5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CC=C)[C@H]2c2ccc(N(C)C)cc2)c(C)c1
InChIInChI=1S/C26H28N2O4/c1-6-14-28-23(18-8-10-19(11-9-18)27(4)5)22(25(30)26(28)31)24(29)21-13-12-20(16-17(21)3)32-15-7-2/h6-13,16,23,29H,1-2,14-15H2,3-5H3/t23-/m0/s1
InChIKeyMETAUEOBAIAHSG-QHCPKHFHSA-N
MW432.52 g/mol
LogP4.23
Rot. Bonds8

About (5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione

(5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione (PubChem CID 27309247) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is (5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
PubChem CID27309247
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name(5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CC=C)[C@H]2c2ccc(N(C)C)cc2)c(C)c1
InChIInChI=1S/C26H28N2O4/c1-6-14-28-23(18-8-10-19(11-9-18)27(4)5)22(25(30)26(28)31)24(29)21-13-12-20(16-17(21)3)32-15-7-2/h6-13,16,23,29H,1-2,14-15H2,3-5H3/t23-/m0/s1
InChIKeyMETAUEOBAIAHSG-QHCPKHFHSA-N
XLogP4.23
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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'}

Analyze (5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione
CID 27308993
(5S)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 27308364
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 126477508
(5S)-5-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 30171009
(4E)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6028795
1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 2910774
(5S)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 31557996
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 5074842
2-[(2S)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 7013227
(5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 31558168
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108690434
4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3262224

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione (CID 27309247) is (5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione is C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CC=C)[C@H]2c2ccc(N(C)C)cc2)c(C)c1.
What is the InChIKey of (5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione?
The InChIKey is METAUEOBAIAHSG-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-6-14-28-23(18-8-10-19(11-9-18)27(4)5)22(25(30)26(28)31)24(29)21-13-12-20(16-17(21)3)32-15-7-2/h6-13,16,23,29H,1-2,14-15H2,3-5H3/t23-/m0/s1.
What are the key properties of (5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione?
(5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione has a molecular weight of 432.52 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enylpyrrolidine-2,3-dione is sourced from PubChem (CID 27309247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).