1-[3-(diethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

C28H36N2O4 — CID 4319328

IUPAC1-[3-(diethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(CC)CC)C2c2ccc(C)cc2)cc1C
InChIInChI=1S/C28H36N2O4/c1-6-29(7-2)16-9-17-30-25(21-12-10-19(4)11-13-21)24(27(32)28(30)33)26(31)22-14-15-23(34-8-3)20(5)18-22/h10-15,18,25,31H,6-9,16-17H2,1-5H3
InChIKeyACZMEXBGIWTKDE-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.86
Rot. Bonds10

About 1-[3-(diethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

1-[3-(diethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 4319328) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID4319328
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name1-[3-(diethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(CC)CC)C2c2ccc(C)cc2)cc1C
InChIInChI=1S/C28H36N2O4/c1-6-29(7-2)16-9-17-30-25(21-12-10-19(4)11-13-21)24(27(32)28(30)33)26(31)22-14-15-23(34-8-3)20(5)18-22/h10-15,18,25,31H,6-9,16-17H2,1-5H3
InChIKeyACZMEXBGIWTKDE-UHFFFAOYSA-N
XLogP4.86
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.86
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617554
1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 2911384
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 31593070
(4Z)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 23963218
(4E)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6117657
(4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40996211
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3826380
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1167791
(4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98350570
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 23851617
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1331978
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640661

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-[3-(diethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 4319328) is 1-[3-(diethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-[3-(diethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(CC)CC)C2c2ccc(C)cc2)cc1C.
What is the InChIKey of 1-[3-(diethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is ACZMEXBGIWTKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-6-29(7-2)16-9-17-30-25(21-12-10-19(4)11-13-21)24(27(32)28(30)33)26(31)22-14-15-23(34-8-3)20(5)18-22/h10-15,18,25,31H,6-9,16-17H2,1-5H3.
What are the key properties of 1-[3-(diethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
1-[3-(diethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 464.61 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4319328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).