(4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C27H34N2O5 — CID 6168587

IUPAC(4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)cc1OCC
InChIInChI=1S/C27H34N2O5/c1-5-17-34-21-14-13-20(18-22(21)33-6-2)24-23(25(30)19-11-8-7-9-12-19)26(31)27(32)29(24)16-10-15-28(3)4/h7-9,11-14,18,24,30H,5-6,10,15-17H2,1-4H3/b25-23+
InChIKeyGKQGTEAJPOGAKX-WJTDDFOZSA-N
MW466.58 g/mol
LogP4.25
Rot. Bonds11

About (4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6168587) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is (4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID6168587
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name(4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)cc1OCC
InChIInChI=1S/C27H34N2O5/c1-5-17-34-21-14-13-20(18-22(21)33-6-2)24-23(25(30)19-11-8-7-9-12-19)26(31)27(32)29(24)16-10-15-28(3)4/h7-9,11-14,18,24,30H,5-6,10,15-17H2,1-4H3/b25-23+
InChIKeyGKQGTEAJPOGAKX-WJTDDFOZSA-N
XLogP4.25
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.25
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

(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28763605
5-(4-butoxy-3-ethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 4629874
1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3507464
1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3491283
5-(4-butoxy-3-ethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 5261321
1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3474216
(5S)-5-(3,4-diethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 40838736
1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 3270543
(4E)-1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6120949
(4E,5S)-5-(3,4-diethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98378489
5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4629873
(4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6168461

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 6168587) is (4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)cc1OCC.
What is the InChIKey of (4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is GKQGTEAJPOGAKX-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-5-17-34-21-14-13-20(18-22(21)33-6-2)24-23(25(30)19-11-8-7-9-12-19)26(31)27(32)29(24)16-10-15-28(3)4/h7-9,11-14,18,24,30H,5-6,10,15-17H2,1-4H3/b25-23+.
What are the key properties of (4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 466.58 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6168587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).