(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C28H29N3O4 — CID 108581561

IUPAC(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccncc3)C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C28H29N3O4/c1-4-17-35-23-11-7-21(8-12-23)26(32)24-25(20-5-9-22(10-6-20)30(2)3)31(28(34)27(24)33)18-19-13-15-29-16-14-19/h5-16,25,32H,4,17-18H2,1-3H3/b26-24-
InChIKeyAVTYWRPJAPKHCW-LCUIJRPUSA-N
MW471.56 g/mol
LogP4.56
Rot. Bonds8

About (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108581561) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108581561
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccncc3)C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C28H29N3O4/c1-4-17-35-23-11-7-21(8-12-23)26(32)24-25(20-5-9-22(10-6-20)30(2)3)31(28(34)27(24)33)18-19-13-15-29-16-14-19/h5-16,25,32H,4,17-18H2,1-3H3/b26-24-
InChIKeyAVTYWRPJAPKHCW-LCUIJRPUSA-N
XLogP4.56
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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)-5-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108581539
4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 73259925
1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 3378057
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3789177
(4Z)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601798
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98321352
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108615880
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 126477632
1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 4537104
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6157243
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108631005
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 40994655

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 108581561) is (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccncc3)C2c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is AVTYWRPJAPKHCW-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-4-17-35-23-11-7-21(8-12-23)26(32)24-25(20-5-9-22(10-6-20)30(2)3)31(28(34)27(24)33)18-19-13-15-29-16-14-19/h5-16,25,32H,4,17-18H2,1-3H3/b26-24-.
What are the key properties of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 471.56 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108581561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).