(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C27H32N2O4 — CID 9498338

IUPAC(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)c1
InChIInChI=1S/C27H32N2O4/c1-5-17-33-22-10-8-9-21(18-22)24-23(25(30)20-13-11-19(4)12-14-20)26(31)27(32)29(24)16-15-28(6-2)7-3/h5,8-14,18,24,30H,1,6-7,15-17H2,2-4H3/t24-/m0/s1
InChIKeyLJAJTLHQQMKVTD-DEOSSOPVSA-N
MW448.56 g/mol
LogP4.32
Rot. Bonds10

About (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 9498338) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
PubChem CID9498338
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)c1
InChIInChI=1S/C27H32N2O4/c1-5-17-33-22-10-8-9-21(18-22)24-23(25(30)20-13-11-19(4)12-14-20)26(31)27(32)29(24)16-15-28(6-2)7-3/h5,8-14,18,24,30H,1,6-7,15-17H2,2-4H3/t24-/m0/s1
InChIKeyLJAJTLHQQMKVTD-DEOSSOPVSA-N
XLogP4.32
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.32
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28767653
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 27302783
1-[2-(diethylamino)ethyl]-5-(3-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 4090660
2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 7232759
1-[2-(diethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 4627369
(5R)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40831354
(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 27304307
(4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 41007640
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28721949
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 31593070
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6287531
(5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 28950875

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 9498338) is (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1cccc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(CC)CC)c1.
What is the InChIKey of (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is LJAJTLHQQMKVTD-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-5-17-33-22-10-8-9-21(18-22)24-23(25(30)20-13-11-19(4)12-14-20)26(31)27(32)29(24)16-15-28(6-2)7-3/h5,8-14,18,24,30H,1,6-7,15-17H2,2-4H3/t24-/m0/s1.
What are the key properties of (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 448.56 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 9498338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).