(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione

C19H17NO3 — CID 790674

IUPAC(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(C)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C19H17NO3/c1-12-8-10-14(11-9-12)17(21)15-16(13-6-4-3-5-7-13)20(2)19(23)18(15)22/h3-11,16,21H,1-2H3/t16-/m0/s1
InChIKeyRVQWLRSCAVZACB-INIZCTEOSA-N
MW307.35 g/mol
LogP3.05
Rot. Bonds2

About (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione

(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione (PubChem CID 790674) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione
PubChem CID790674
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(C)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C19H17NO3/c1-12-8-10-14(11-9-12)17(21)15-16(13-6-4-3-5-7-13)20(2)19(23)18(15)22/h3-11,16,21H,1-2H3/t16-/m0/s1
InChIKeyRVQWLRSCAVZACB-INIZCTEOSA-N
XLogP3.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-iodophenyl)-1-methylpyrrolidine-2,3-dione
CID 5336851
4-[(4-bromophenyl)-hydroxymethylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione
CID 2868090
(4E,5S)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5425441
(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 6745167
2-[(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid
CID 7584082
(5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 845548
(5R)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione
CID 1102556
(4E,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione
CID 5440903
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 7421441
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2R)-2-hydroxypropyl]-5-phenylpyrrolidine-2,3-dione
CID 1071466
6-[(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]hexanoic acid
CID 5345304
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 19590620

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione (CID 790674) is (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(C)[C@H]2c2ccccc2)cc1.
What is the InChIKey of (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione?
The InChIKey is RVQWLRSCAVZACB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17NO3/c1-12-8-10-14(11-9-12)17(21)15-16(13-6-4-3-5-7-13)20(2)19(23)18(15)22/h3-11,16,21H,1-2H3/t16-/m0/s1.
What are the key properties of (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione?
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione has a molecular weight of 307.35 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 790674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).