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

C26H31ClN2O4 — CID 5055201

IUPAC5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)C2c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C26H31ClN2O4/c1-5-28(6-2)14-15-29-23(18-8-10-19(27)11-9-18)22(25(31)26(29)32)24(30)21-13-12-20(33-7-3)16-17(21)4/h8-13,16,23,30H,5-7,14-15H2,1-4H3
InChIKeyWXGHCQWCBODSQI-UHFFFAOYSA-N
MW471.00 g/mol
LogP4.81
Rot. Bonds9

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

5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 5055201) has the molecular formula C26H31ClN2O4 and a molecular weight of 471.00 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID5055201
Molecular FormulaC26H31ClN2O4
Molecular Weight471.00 g/mol
Exact Mass470.20
IUPAC Name5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)C2c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C26H31ClN2O4/c1-5-28(6-2)14-15-29-23(18-8-10-19(27)11-9-18)22(25(31)26(29)32)24(30)21-13-12-20(33-7-3)16-17(21)4/h8-13,16,23,30H,5-7,14-15H2,1-4H3
InChIKeyWXGHCQWCBODSQI-UHFFFAOYSA-N
XLogP4.81
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 54.81
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

(5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 31558168
(5S)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 28593234
(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 31557931
(4Z)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 126477494
1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 3280236
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6118685
1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 3146960
(5R)-5-(4-tert-butylphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 31557916
(4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600605
1-[2-(diethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3871844
(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 28593714
(5S)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 31726216

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 5055201) is 5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)C2c2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of 5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is WXGHCQWCBODSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O4/c1-5-28(6-2)14-15-29-23(18-8-10-19(27)11-9-18)22(25(31)26(29)32)24(30)21-13-12-20(33-7-3)16-17(21)4/h8-13,16,23,30H,5-7,14-15H2,1-4H3.
What are the key properties of 5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 471.00 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 5055201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).