1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione

C25H27FN2O4 — CID 2910774

IUPAC1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C25H27FN2O4/c1-5-14-32-19-10-11-20(16(2)15-19)23(29)21-22(17-6-8-18(26)9-7-17)28(13-12-27(3)4)25(31)24(21)30/h5-11,15,22,29H,1,12-14H2,2-4H3
InChIKeyJPEZDWBNTSNCJS-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.68
Rot. Bonds8

About 1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione

1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 2910774) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID2910774
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C25H27FN2O4/c1-5-14-32-19-10-11-20(16(2)15-19)23(29)21-22(17-6-8-18(26)9-7-17)28(13-12-27(3)4)25(31)24(21)30/h5-11,15,22,29H,1,12-14H2,2-4H3
InChIKeyJPEZDWBNTSNCJS-UHFFFAOYSA-N
XLogP3.68
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-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

(5S)-5-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 30171009
(5S)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 31557996
(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]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 5074842
(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
(4E,5R)-1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 40960423
(5S)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 27349753
(5R)-1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1161360
1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3147662
(5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 31558168
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3844049
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 1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 2910774) is 1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione is C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2ccc(F)cc2)c(C)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is JPEZDWBNTSNCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-5-14-32-19-10-11-20(16(2)15-19)23(29)21-22(17-6-8-18(26)9-7-17)28(13-12-27(3)4)25(31)24(21)30/h5-11,15,22,29H,1,12-14H2,2-4H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?
1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 438.50 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 2910774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).