4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione

C24H29N3O4 — CID 3959577

IUPAC4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2ccncc2)cc1
InChIInChI=1S/C24H29N3O4/c1-4-5-16-31-19-8-6-18(7-9-19)22(28)20-21(17-10-12-25-13-11-17)27(15-14-26(2)3)24(30)23(20)29/h6-13,21,28H,4-5,14-16H2,1-3H3
InChIKeyKBQMYTWLQMKUFL-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.24
Rot. Bonds9

About 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione

4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 3959577) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID3959577
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2ccncc2)cc1
InChIInChI=1S/C24H29N3O4/c1-4-5-16-31-19-8-6-18(7-9-19)22(28)20-21(17-10-12-25-13-11-17)27(15-14-26(2)3)24(30)23(20)29/h6-13,21,28H,4-5,14-16H2,1-3H3
InChIKeyKBQMYTWLQMKUFL-UHFFFAOYSA-N
XLogP3.24
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 40969497
1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 4537104
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 18811793
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 664934
(4E)-5-(4-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6294782
[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611162
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 2918811
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6996865
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28765966
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6135826
1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4513885
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 7023449

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 3959577) is 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione is CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2ccncc2)cc1.
What is the InChIKey of 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is KBQMYTWLQMKUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-4-5-16-31-19-8-6-18(7-9-19)22(28)20-21(17-10-12-25-13-11-17)27(15-14-26(2)3)24(30)23(20)29/h6-13,21,28H,4-5,14-16H2,1-3H3.
What are the key properties of 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 423.51 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 3959577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).