(4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione

C31H34N2O4 — CID 108710257

IUPAC(4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC)cc3)C2c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C31H34N2O4/c1-5-21-9-15-25(16-10-21)33-28(22-11-17-24(18-12-22)32(6-2)7-3)27(30(35)31(33)36)29(34)23-13-19-26(20-14-23)37-8-4/h9-20,28,34H,5-8H2,1-4H3/b29-27-
InChIKeyWUKIIMIKCJNXGK-OHYPFYFLSA-N
MW498.62 g/mol
LogP6.12
Rot. Bonds9

About (4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione

(4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione (PubChem CID 108710257) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is (4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione
PubChem CID108710257
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name(4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC)cc3)C2c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C31H34N2O4/c1-5-21-9-15-25(16-10-21)33-28(22-11-17-24(18-12-22)32(6-2)7-3)27(30(35)31(33)36)29(34)23-13-19-26(20-14-23)37-8-4/h9-20,28,34H,5-8H2,1-4H3/b29-27-
InChIKeyWUKIIMIKCJNXGK-OHYPFYFLSA-N
XLogP6.12
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.12
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)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108710320
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108710254
(4E)-5-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108710431
(4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108668715
(4E)-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108668890
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108710255
(4Z)-1-[4-(diethylamino)phenyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108705624
(4E)-5-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108709912
(4E)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597852
(4E)-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108674976
(4Z)-5-[4-(diethylamino)phenyl]-1-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108710278
(4Z)-5-[4-(diethylamino)phenyl]-1-(4-ethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108710253

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione (CID 108710257) is (4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC)cc3)C2c2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of (4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione?
The InChIKey is WUKIIMIKCJNXGK-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-5-21-9-15-25(16-10-21)33-28(22-11-17-24(18-12-22)32(6-2)7-3)27(30(35)31(33)36)29(34)23-13-19-26(20-14-23)37-8-4/h9-20,28,34H,5-8H2,1-4H3/b29-27-.
What are the key properties of (4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione?
(4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione has a molecular weight of 498.62 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108710257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).