(4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C26H32N2O4 — CID 108649697

IUPAC(4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(CC)cc2)cc1
InChIInChI=1S/C26H32N2O4/c1-5-17-32-21-13-11-20(12-14-21)24(29)22-23(19-9-7-18(6-2)8-10-19)28(16-15-27(3)4)26(31)25(22)30/h7-14,23,29H,5-6,15-17H2,1-4H3/b24-22-
InChIKeyHTJXKKBVGDBGKN-GYHWCHFESA-N
MW436.55 g/mol
LogP4.02
Rot. Bonds9

About (4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108649697) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is (4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108649697
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name(4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(CC)cc2)cc1
InChIInChI=1S/C26H32N2O4/c1-5-17-32-21-13-11-20(12-14-21)24(29)22-23(19-9-7-18(6-2)8-10-19)28(16-15-27(3)4)26(31)25(22)30/h7-14,23,29H,5-6,15-17H2,1-4H3/b24-22-
InChIKeyHTJXKKBVGDBGKN-GYHWCHFESA-N
XLogP4.02
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.02
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

(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 18811793
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28765966
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6996865
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 7023449
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6292350
(4Z)-1-butyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108636068
(4Z)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108649776
(4E)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6170762
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108611996
(4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 41039781
1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 4512191
(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 40969497

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108649697) is (4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccc(CC)cc2)cc1.
What is the InChIKey of (4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is HTJXKKBVGDBGKN-GYHWCHFESA-N. The full InChI is InChI=1S/C26H32N2O4/c1-5-17-32-21-13-11-20(12-14-21)24(29)22-23(19-9-7-18(6-2)8-10-19)28(16-15-27(3)4)26(31)25(22)30/h7-14,23,29H,5-6,15-17H2,1-4H3/b24-22-.
What are the key properties of (4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 436.55 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108649697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).