(4E,5R)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione

C28H36N2O5 — CID 40977616

IUPAC(4E,5R)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(CC)CC)c1
InChIInChI=1S/C28H36N2O5/c1-5-18-35-23-11-9-10-21(19-23)25-24(26(31)20-12-14-22(15-13-20)34-8-4)27(32)28(33)30(25)17-16-29(6-2)7-3/h9-15,19,25,31H,5-8,16-18H2,1-4H3/b26-24+/t25-/m1/s1
InChIKeyOCVOWZPIAAHTAO-NPJIAGGLSA-N
MW480.61 g/mol
LogP4.64
Rot. Bonds12

About (4E,5R)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione

(4E,5R)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 40977616) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is (4E,5R)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID40977616
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name(4E,5R)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(CC)CC)c1
InChIInChI=1S/C28H36N2O5/c1-5-18-35-23-11-9-10-21(19-23)25-24(26(31)20-12-14-22(15-13-20)34-8-4)27(32)28(33)30(25)17-16-29(6-2)7-3/h9-15,19,25,31H,5-8,16-18H2,1-4H3/b26-24+/t25-/m1/s1
InChIKeyOCVOWZPIAAHTAO-NPJIAGGLSA-N
XLogP4.64
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28766152
1-[2-(diethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 4627369
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6254511
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6117576
(5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28801654
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 6119546
(4E,5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 98326683
(4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108636434
(4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione
CID 108636839
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 7473690
(4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 18812013
5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione
CID 5157241

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 40977616) is (4E,5R)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN(CC)CC)c1.
What is the InChIKey of (4E,5R)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is OCVOWZPIAAHTAO-NPJIAGGLSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-5-18-35-23-11-9-10-21(19-23)25-24(26(31)20-12-14-22(15-13-20)34-8-4)27(32)28(33)30(25)17-16-29(6-2)7-3/h9-15,19,25,31H,5-8,16-18H2,1-4H3/b26-24+/t25-/m1/s1.
What are the key properties of (4E,5R)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
(4E,5R)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 480.61 g/mol, XLogP of 4.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40977616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).