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

C31H33NO5 — CID 108594850

IUPAC(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3)C2c2ccc(OCC)cc2)cc1
InChIInChI=1S/C31H33NO5/c1-4-6-7-19-37-26-17-13-23(14-18-26)29(33)27-28(22-11-15-25(16-12-22)36-5-2)32(31(35)30(27)34)24-10-8-9-21(3)20-24/h8-18,20,28,33H,4-7,19H2,1-3H3/b29-27+
InChIKeyZDIKBJJKRWPVHA-ORIPQNMZSA-N
MW499.61 g/mol
LogP6.59
Rot. Bonds10

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

(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108594850) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is (4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108594850
Molecular FormulaC31H33NO5
Molecular Weight499.61 g/mol
Exact Mass499.24
IUPAC Name(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3)C2c2ccc(OCC)cc2)cc1
InChIInChI=1S/C31H33NO5/c1-4-6-7-19-37-26-17-13-23(14-18-26)29(33)27-28(22-11-15-25(16-12-22)36-5-2)32(31(35)30(27)34)24-10-8-9-21(3)20-24/h8-18,20,28,33H,4-7,19H2,1-3H3/b29-27+
InChIKeyZDIKBJJKRWPVHA-ORIPQNMZSA-N
XLogP6.59
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108671847
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108594808
(4E)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108669674
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108594835
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583721
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1,5-bis(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618717
(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108675411
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108600703
(4E)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601306
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108680180
(4E)-1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108675062
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597768

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108594850) is (4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3)C2c2ccc(OCC)cc2)cc1.
What is the InChIKey of (4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is ZDIKBJJKRWPVHA-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H33NO5/c1-4-6-7-19-37-26-17-13-23(14-18-26)29(33)27-28(22-11-15-25(16-12-22)36-5-2)32(31(35)30(27)34)24-10-8-9-21(3)20-24/h8-18,20,28,33H,4-7,19H2,1-3H3/b29-27+.
What are the key properties of (4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 499.61 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108594850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).