(4E)-1-(2-aminopropyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

C20H20N2O3 — CID 5364167

IUPAC(4E)-1-(2-aminopropyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCC(N)CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C20H20N2O3/c1-13(21)12-22-17(14-8-4-2-5-9-14)16(19(24)20(22)25)18(23)15-10-6-3-7-11-15/h2-11,13,17,23H,12,21H2,1H3/b18-16+
InChIKeyFMOBETXJIGHCBX-FBMGVBCBSA-N
MW336.39 g/mol
LogP2.46
Rot. Bonds4

About (4E)-1-(2-aminopropyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

(4E)-1-(2-aminopropyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 5364167) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (4E)-1-(2-aminopropyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2-aminopropyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID5364167
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(4E)-1-(2-aminopropyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCC(N)CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C20H20N2O3/c1-13(21)12-22-17(14-8-4-2-5-9-14)16(19(24)20(22)25)18(23)15-10-6-3-7-11-15/h2-11,13,17,23H,12,21H2,1H3/b18-16+
InChIKeyFMOBETXJIGHCBX-FBMGVBCBSA-N
XLogP2.46
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2R)-2-hydroxypropyl]-5-phenylpyrrolidine-2,3-dione
CID 1071466
(4E)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione
CID 6253435
(4E)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5308306
(5R)-4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6996380
(4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98331858
(5R)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 7012292
(4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5457886
4-[(4E,5R)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid
CID 5441843
(4E)-4-[hydroxy(phenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 57398000
(4Z)-5-(3-bromophenyl)-1-(2,2-dimethoxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 46949365
(4E,5S)-4-[hydroxy(phenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 5441812
(5R)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 939792

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2-aminopropyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2-aminopropyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 5364167) is (4E)-1-(2-aminopropyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2-aminopropyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2-aminopropyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is CC(N)CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccccc1.
What is the InChIKey of (4E)-1-(2-aminopropyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is FMOBETXJIGHCBX-FBMGVBCBSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-13(21)12-22-17(14-8-4-2-5-9-14)16(19(24)20(22)25)18(23)15-10-6-3-7-11-15/h2-11,13,17,23H,12,21H2,1H3/b18-16+.
What are the key properties of (4E)-1-(2-aminopropyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4E)-1-(2-aminopropyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 336.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2-aminopropyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 5364167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).