(4E)-1-(3-aminopropyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C23H26N2O4 — CID 57401712

IUPAC(4E)-1-(3-aminopropyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCc1ccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN)cc1
InChIInChI=1S/C23H26N2O4/c1-3-15-5-7-16(8-6-15)20-19(22(27)23(28)25(20)14-4-13-24)21(26)17-9-11-18(29-2)12-10-17/h5-12,20,26H,3-4,13-14,24H2,1-2H3/b21-19+
InChIKeyZIQBVPMFGRASTK-XUTLUUPISA-N
MW394.47 g/mol
LogP3.03
Rot. Bonds7

About (4E)-1-(3-aminopropyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(3-aminopropyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 57401712) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (4E)-1-(3-aminopropyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-aminopropyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID57401712
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(4E)-1-(3-aminopropyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCc1ccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN)cc1
InChIInChI=1S/C23H26N2O4/c1-3-15-5-7-16(8-6-15)20-19(22(27)23(28)25(20)14-4-13-24)21(26)17-9-11-18(29-2)12-10-17/h5-12,20,26H,3-4,13-14,24H2,1-2H3/b21-19+
InChIKeyZIQBVPMFGRASTK-XUTLUUPISA-N
XLogP3.03
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.03
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612543
(4Z)-1-(3-aminopropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione;hydrochloride
CID 90485797
(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612616
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108649052
5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3726562
(5R)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28605787
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612856
(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98367551
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108641671
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108649539
(4Z)-5-(4-chlorophenyl)-1-hexadecyl-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6230960
(4Z)-1-butyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108636068

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-aminopropyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-aminopropyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 57401712) is (4E)-1-(3-aminopropyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-aminopropyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-aminopropyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCc1ccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN)cc1.
What is the InChIKey of (4E)-1-(3-aminopropyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is ZIQBVPMFGRASTK-XUTLUUPISA-N. The full InChI is InChI=1S/C23H26N2O4/c1-3-15-5-7-16(8-6-15)20-19(22(27)23(28)25(20)14-4-13-24)21(26)17-9-11-18(29-2)12-10-17/h5-12,20,26H,3-4,13-14,24H2,1-2H3/b21-19+.
What are the key properties of (4E)-1-(3-aminopropyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-(3-aminopropyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 394.47 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-aminopropyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 57401712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).