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

C26H33N3O4 — CID 6170835

IUPAC(4E)-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C26H33N3O4/c1-6-16-33-21-9-7-8-19(17-21)24(30)22-23(18-10-12-20(13-11-18)28(4)5)29(15-14-27(2)3)26(32)25(22)31/h7-13,17,23,30H,6,14-16H2,1-5H3/b24-22+
InChIKeyZSIBHIQGRMDDCA-ZNTNEXAZSA-N
MW451.57 g/mol
LogP3.52
Rot. Bonds9

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

(4E)-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6170835) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is (4E)-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID6170835
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name(4E)-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C26H33N3O4/c1-6-16-33-21-9-7-8-19(17-21)24(30)22-23(18-10-12-20(13-11-18)28(4)5)29(15-14-27(2)3)26(32)25(22)31/h7-13,17,23,30H,6,14-16H2,1-5H3/b24-22+
InChIKeyZSIBHIQGRMDDCA-ZNTNEXAZSA-N
XLogP3.52
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6169542
(4E)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6170762
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108615604
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6121180
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione
CID 6121045
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7272792
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 7023449
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6170971
(4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6122481
(5R)-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7252697
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6170754
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 7473690

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 6170835) is (4E)-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccc(N(C)C)cc2)c1.
What is the InChIKey of (4E)-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is ZSIBHIQGRMDDCA-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-6-16-33-21-9-7-8-19(17-21)24(30)22-23(18-10-12-20(13-11-18)28(4)5)29(15-14-27(2)3)26(32)25(22)31/h7-13,17,23,30H,6,14-16H2,1-5H3/b24-22+.
What are the key properties of (4E)-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 451.57 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6170835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).