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

C27H26N2O4 — CID 108606247

IUPAC(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1/C(O)=C1\C(=O)C(=O)N(c2ccc(N(C)C)cc2)C1c1ccccc1C
InChIInChI=1S/C27H26N2O4/c1-17-9-5-6-10-20(17)24-23(25(30)21-11-7-8-12-22(21)33-4)26(31)27(32)29(24)19-15-13-18(14-16-19)28(2)3/h5-16,24,30H,1-4H3/b25-23+
InChIKeyMXUIRNNROOTDJW-WJTDDFOZSA-N
MW442.52 g/mol
LogP4.70
Rot. Bonds5

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

(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108606247) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108606247
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1/C(O)=C1\C(=O)C(=O)N(c2ccc(N(C)C)cc2)C1c1ccccc1C
InChIInChI=1S/C27H26N2O4/c1-17-9-5-6-10-20(17)24-23(25(30)21-11-7-8-12-22(21)33-4)26(31)27(32)29(24)19-15-13-18(14-16-19)28(2)3/h5-16,24,30H,1-4H3/b25-23+
InChIKeyMXUIRNNROOTDJW-WJTDDFOZSA-N
XLogP4.70
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720153
(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606282
(4E)-1-(3,4-dimethylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579098
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108651113
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606311
(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108579619
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606160
2-[4-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 45457052
(4E)-1,5-bis[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108668487
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione
CID 108580968
(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597869
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606283

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108606247) is (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is COc1ccccc1/C(O)=C1\C(=O)C(=O)N(c2ccc(N(C)C)cc2)C1c1ccccc1C.
What is the InChIKey of (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is MXUIRNNROOTDJW-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-17-9-5-6-10-20(17)24-23(25(30)21-11-7-8-12-22(21)33-4)26(31)27(32)29(24)19-15-13-18(14-16-19)28(2)3/h5-16,24,30H,1-4H3/b25-23+.
What are the key properties of (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 442.52 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108606247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).