(4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

C27H34N2O4 — CID 41039781

IUPAC(4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
SMILESCCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C27H34N2O4/c1-6-19-7-9-20(10-8-19)24-23(26(31)27(32)29(24)16-15-28(4)5)25(30)21-11-13-22(14-12-21)33-17-18(2)3/h7-14,18,24,30H,6,15-17H2,1-5H3/b25-23+/t24-/m1/s1
InChIKeyFAWWWCACPHUGRF-SBXHHDGASA-N
MW450.58 g/mol
LogP4.27
Rot. Bonds9

About (4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

(4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 41039781) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is (4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
PubChem CID41039781
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name(4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
SMILESCCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C27H34N2O4/c1-6-19-7-9-20(10-8-19)24-23(26(31)27(32)29(24)16-15-28(4)5)25(30)21-11-13-22(14-12-21)33-17-18(2)3/h7-14,18,24,30H,6,15-17H2,1-5H3/b25-23+/t24-/m1/s1
InChIKeyFAWWWCACPHUGRF-SBXHHDGASA-N
XLogP4.27
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.27
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

(5R)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 28947869
1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 4512191
(4E,5S)-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98287092
1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4513885
(4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108649697
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 18811793
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108649124
5-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 3480299
(4E,5R)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 40984653
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
CID 108709141
(5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 29021394
1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3850497

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (CID 41039781) is (4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1.
What is the InChIKey of (4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The InChIKey is FAWWWCACPHUGRF-SBXHHDGASA-N. The full InChI is InChI=1S/C27H34N2O4/c1-6-19-7-9-20(10-8-19)24-23(26(31)27(32)29(24)16-15-28(4)5)25(30)21-11-13-22(14-12-21)33-17-18(2)3/h7-14,18,24,30H,6,15-17H2,1-5H3/b25-23+/t24-/m1/s1.
What are the key properties of (4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
(4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 450.58 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 41039781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).