(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione

C28H36N2O5 — CID 108694170

IUPAC(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2cccc(OCC(C)C)c2)c(C)c1
InChIInChI=1S/C28H36N2O5/c1-18(2)17-35-22-10-7-9-20(16-22)25-24(26(31)23-12-11-21(34-6)15-19(23)3)27(32)28(33)30(25)14-8-13-29(4)5/h7,9-12,15-16,18,25,31H,8,13-14,17H2,1-6H3/b26-24+
InChIKeyNPSSKMJUVFQDHE-SHHOIMCASA-N
MW480.61 g/mol
LogP4.41
Rot. Bonds10

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

(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108694170) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID108694170
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2cccc(OCC(C)C)c2)c(C)c1
InChIInChI=1S/C28H36N2O5/c1-18(2)17-35-22-10-7-9-20(16-22)25-24(26(31)23-12-11-21(34-6)15-19(23)3)27(32)28(33)30(25)14-8-13-29(4)5/h7,9-12,15-16,18,25,31H,8,13-14,17H2,1-6H3/b26-24+
InChIKeyNPSSKMJUVFQDHE-SHHOIMCASA-N
XLogP4.41
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.41
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

(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108694183
(4E,5R)-5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98534666
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 40875165
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 98286971
1-[3-(dimethylamino)propyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3718111
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 27290940
(4E,5R)-5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98286907
(4E,5S)-5-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98286917
(4E,5S)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98286924
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 28837446
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613689
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108694226

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (CID 108694170) is (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2cccc(OCC(C)C)c2)c(C)c1.
What is the InChIKey of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is NPSSKMJUVFQDHE-SHHOIMCASA-N. The full InChI is InChI=1S/C28H36N2O5/c1-18(2)17-35-22-10-7-9-20(16-22)25-24(26(31)23-12-11-21(34-6)15-19(23)3)27(32)28(33)30(25)14-8-13-29(4)5/h7,9-12,15-16,18,25,31H,8,13-14,17H2,1-6H3/b26-24+.
What are the key properties of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 480.61 g/mol, XLogP of 4.41, 10 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]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108694170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).