(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

C27H34N2O4 — CID 108640315

IUPAC(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2ccccc2)cc1C(C)C
InChIInChI=1S/C27H34N2O4/c1-6-33-22-14-13-20(17-21(22)18(2)3)25(30)23-24(19-11-8-7-9-12-19)29(27(32)26(23)31)16-10-15-28(4)5/h7-9,11-14,17-18,24,30H,6,10,15-16H2,1-5H3/b25-23-
InChIKeyRTPSDYLLMVZRMX-BZZOAKBMSA-N
MW450.58 g/mol
LogP4.58
Rot. Bonds9

About (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108640315) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108640315
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2ccccc2)cc1C(C)C
InChIInChI=1S/C27H34N2O4/c1-6-33-22-14-13-20(17-21(22)18(2)3)25(30)23-24(19-11-8-7-9-12-19)29(27(32)26(23)31)16-10-15-28(4)5/h7-9,11-14,17-18,24,30H,6,10,15-16H2,1-5H3/b25-23-
InChIKeyRTPSDYLLMVZRMX-BZZOAKBMSA-N
XLogP4.58
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 ≤ 54.58
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

(4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108694166
(5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 1300046
(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 1300050
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108649655
[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611115
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 108640383
(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651990
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3826380
1-[3-(dimethylamino)propyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 3148736
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-pentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108644016
(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 1289044
(5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-phenylpyrrolidine-2,3-dione
CID 40895301

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (CID 108640315) is (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2ccccc2)cc1C(C)C.
What is the InChIKey of (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is RTPSDYLLMVZRMX-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-6-33-22-14-13-20(17-21(22)18(2)3)25(30)23-24(19-11-8-7-9-12-19)29(27(32)26(23)31)16-10-15-28(4)5/h7-9,11-14,17-18,24,30H,6,10,15-16H2,1-5H3/b25-23-.
What are the key properties of (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 450.58 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108640315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).