3-[(2R)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate

C22H21N2O5- — CID 7447242

IUPAC3-[(2R)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate
SMILESCN(C)c1ccc([C@@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCC(=O)[O-])cc1
InChIInChI=1S/C22H22N2O5/c1-23(2)16-10-8-14(9-11-16)19-18(20(27)15-6-4-3-5-7-15)21(28)22(29)24(19)13-12-17(25)26/h3-11,19,27H,12-13H2,1-2H3,(H,25,26)/p-1/t19-/m1/s1
InChIKeyYLSQTTHVPNFWOP-LJQANCHMSA-M
MW393.42 g/mol
LogP1.31
Rot. Bonds6

About 3-[(2R)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate

3-[(2R)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate (PubChem CID 7447242) has the molecular formula C22H21N2O5- and a molecular weight of 393.42 g/mol. Its IUPAC name is 3-[(2R)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Name3-[(2R)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate
PubChem CID7447242
Molecular FormulaC22H21N2O5-
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name3-[(2R)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate
SMILESCN(C)c1ccc([C@@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCC(=O)[O-])cc1
InChIInChI=1S/C22H22N2O5/c1-23(2)16-10-8-14(9-11-16)19-18(20(27)15-6-4-3-5-7-15)21(28)22(29)24(19)13-12-17(25)26/h3-11,19,27H,12-13H2,1-2H3,(H,25,26)/p-1/t19-/m1/s1
InChIKeyYLSQTTHVPNFWOP-LJQANCHMSA-M
XLogP1.31
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(2R)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate 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

6-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 6614976
(5R)-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7252697
3-[(2S)-2-(4-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate
CID 7368232
1-benzyl-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3378067
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 19590620
3-[(2R,3E)-3-[hydroxy(phenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 98512563
4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 2891496
4-[3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate
CID 5128537
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108615958
4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
CID 73217743
(5S)-5-[4-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7432126
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108615713

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate?
The IUPAC name of 3-[(2R)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate (CID 7447242) is 3-[(2R)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate.
What is the SMILES notation for 3-[(2R)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate?
The canonical SMILES for 3-[(2R)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate is CN(C)c1ccc([C@@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCC(=O)[O-])cc1.
What is the InChIKey of 3-[(2R)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate?
The InChIKey is YLSQTTHVPNFWOP-LJQANCHMSA-M. The full InChI is InChI=1S/C22H22N2O5/c1-23(2)16-10-8-14(9-11-16)19-18(20(27)15-6-4-3-5-7-15)21(28)22(29)24(19)13-12-17(25)26/h3-11,19,27H,12-13H2,1-2H3,(H,25,26)/p-1/t19-/m1/s1.
What are the key properties of 3-[(2R)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate?
3-[(2R)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate has a molecular weight of 393.42 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate is sourced from PubChem (CID 7447242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).