(4E)-5-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

C27H34N2O6 — CID 6305167

IUPAC(4E)-5-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)c(OC)c1
InChIInChI=1S/C27H34N2O6/c1-17(2)35-19-10-8-18(9-11-19)25(30)23-24(21-13-12-20(33-5)16-22(21)34-6)29(27(32)26(23)31)15-7-14-28(3)4/h8-13,16-17,24,30H,7,14-15H2,1-6H3/b25-23+
InChIKeyZNTDAWHEGHLXJZ-WJTDDFOZSA-N
MW482.58 g/mol
LogP3.86
Rot. Bonds10

About (4E)-5-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-5-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6305167) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is (4E)-5-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID6305167
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name(4E)-5-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)c(OC)c1
InChIInChI=1S/C27H34N2O6/c1-17(2)35-19-10-8-18(9-11-19)25(30)23-24(21-13-12-20(33-5)16-22(21)34-6)29(27(32)26(23)31)15-7-14-28(3)4/h8-13,16-17,24,30H,7,14-15H2,1-6H3/b25-23+
InChIKeyZNTDAWHEGHLXJZ-WJTDDFOZSA-N
XLogP3.86
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,5R)-5-(2,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98379507
1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 4157921
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 40959219
(4Z)-5-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6238266
(4E,5S)-5-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5447907
(4Z)-5-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6165826
(4E,5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 98381004
1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 2918009
(4Z)-1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6161566
(5R)-1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 1323972
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(2,4-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 17038364
1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 3751758

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 6305167) is (4E)-5-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)c(OC)c1.
What is the InChIKey of (4E)-5-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is ZNTDAWHEGHLXJZ-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-17(2)35-19-10-8-18(9-11-19)25(30)23-24(21-13-12-20(33-5)16-22(21)34-6)29(27(32)26(23)31)15-7-14-28(3)4/h8-13,16-17,24,30H,7,14-15H2,1-6H3/b25-23+.
What are the key properties of (4E)-5-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-5-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 482.58 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6305167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).