(4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione

C28H28N2O3 — CID 108581146

IUPAC(4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3C)C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C28H28N2O3/c1-5-19-10-12-21(13-11-19)26(31)24-25(20-14-16-22(17-15-20)29(3)4)30(28(33)27(24)32)23-9-7-6-8-18(23)2/h6-17,25,31H,5H2,1-4H3/b26-24-
InChIKeySXTXEHOAMPTOHR-LCUIJRPUSA-N
MW440.54 g/mol
LogP5.25
Rot. Bonds5

About (4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione

(4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108581146) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is (4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108581146
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name(4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3C)C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C28H28N2O3/c1-5-19-10-12-21(13-11-19)26(31)24-25(20-14-16-22(17-15-20)29(3)4)30(28(33)27(24)32)23-9-7-6-8-18(23)2/h6-17,25,31H,5H2,1-4H3/b26-24-
InChIKeySXTXEHOAMPTOHR-LCUIJRPUSA-N
XLogP5.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597830
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108581179
(4E)-1-(2,3-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638779
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108581171
(4E)-1-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108705684
N-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108706466
(5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 1108816
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108581156
(4Z)-1-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108652793
(5R)-1-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 7421585
(4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108581539
(4E)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108669647

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108581146) is (4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione is CCc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3C)C2c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is SXTXEHOAMPTOHR-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-5-19-10-12-21(13-11-19)26(31)24-25(20-14-16-22(17-15-20)29(3)4)30(28(33)27(24)32)23-9-7-6-8-18(23)2/h6-17,25,31H,5H2,1-4H3/b26-24-.
What are the key properties of (4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 440.54 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108581146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).