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

C26H23NO4 — CID 108606170

IUPAC(4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccccc2C)c1
InChIInChI=1S/C26H23NO4/c1-3-31-20-14-9-13-19(16-20)27-23(21-15-8-7-10-17(21)2)22(25(29)26(27)30)24(28)18-11-5-4-6-12-18/h4-16,23,28H,3H2,1-2H3/b24-22+
InChIKeyGIMCSHSHZJSKBY-ZNTNEXAZSA-N
MW413.47 g/mol
LogP5.02
Rot. Bonds5

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

(4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108606170) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is (4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108606170
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name(4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccccc2C)c1
InChIInChI=1S/C26H23NO4/c1-3-31-20-14-9-13-19(16-20)27-23(21-15-8-7-10-17(21)2)22(25(29)26(27)30)24(28)18-11-5-4-6-12-18/h4-16,23,28H,3H2,1-2H3/b24-22+
InChIKeyGIMCSHSHZJSKBY-ZNTNEXAZSA-N
XLogP5.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.02
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-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606209
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606176
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597729
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606179
(4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606644
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606160
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597768
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606214
(4E)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108650777
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108650970
(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(3-ethoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606232
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606202

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108606170) is (4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is CCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccccc2C)c1.
What is the InChIKey of (4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is GIMCSHSHZJSKBY-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H23NO4/c1-3-31-20-14-9-13-19(16-20)27-23(21-15-8-7-10-17(21)2)22(25(29)26(27)30)24(28)18-11-5-4-6-12-18/h4-16,23,28H,3H2,1-2H3/b24-22+.
What are the key properties of (4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 413.47 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108606170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).