(4E)-1-[2-(diethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C28H36N2O6 — CID 108702690

IUPAC(4E)-1-[2-(diethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)C2c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C28H36N2O6/c1-7-18-10-12-19(13-11-18)25(31)23-24(20-16-21(34-4)27(36-6)22(17-20)35-5)30(28(33)26(23)32)15-14-29(8-2)9-3/h10-13,16-17,24,31H,7-9,14-15H2,1-6H3/b25-23+
InChIKeyNXYGLWKCSSAWRA-WJTDDFOZSA-N
MW496.60 g/mol
LogP4.04
Rot. Bonds11

About (4E)-1-[2-(diethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-[2-(diethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108702690) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is (4E)-1-[2-(diethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[2-(diethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108702690
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Name(4E)-1-[2-(diethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)C2c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C28H36N2O6/c1-7-18-10-12-19(13-11-18)25(31)23-24(20-16-21(34-4)27(36-6)22(17-20)35-5)30(28(33)26(23)32)15-14-29(8-2)9-3/h10-13,16-17,24,31H,7-9,14-15H2,1-6H3/b25-23+
InChIKeyNXYGLWKCSSAWRA-WJTDDFOZSA-N
XLogP4.04
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride
CID 163330122
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702726
1-[3-(diethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 2926146
1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 4698247
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702682
(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108580260
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3721760
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702681
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 23967782
1-[2-(dimethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 2917467
(5S)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 1322859
4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 73263898

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[2-(diethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[2-(diethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 108702690) is (4E)-1-[2-(diethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[2-(diethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[2-(diethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is CCc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)C2c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of (4E)-1-[2-(diethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is NXYGLWKCSSAWRA-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-7-18-10-12-19(13-11-18)25(31)23-24(20-16-21(34-4)27(36-6)22(17-20)35-5)30(28(33)26(23)32)15-14-29(8-2)9-3/h10-13,16-17,24,31H,7-9,14-15H2,1-6H3/b25-23+.
What are the key properties of (4E)-1-[2-(diethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-[2-(diethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 496.60 g/mol, XLogP of 4.04, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[2-(diethylamino)ethyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108702690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).