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

C31H33NO5 — CID 108577625

IUPAC(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)ccc3C)C2c2cccc(OC)c2)cc1
InChIInChI=1S/C31H33NO5/c1-5-6-7-17-37-24-15-13-22(14-16-24)29(33)27-28(23-9-8-10-25(19-23)36-4)32(31(35)30(27)34)26-18-20(2)11-12-21(26)3/h8-16,18-19,28,33H,5-7,17H2,1-4H3/b29-27+
InChIKeyPFHLBTWFIMCMLV-ORIPQNMZSA-N
MW499.61 g/mol
LogP6.51
Rot. Bonds9

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

(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108577625) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108577625
Molecular FormulaC31H33NO5
Molecular Weight499.61 g/mol
Exact Mass499.24
IUPAC Name(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)ccc3C)C2c2cccc(OC)c2)cc1
InChIInChI=1S/C31H33NO5/c1-5-6-7-17-37-24-15-13-22(14-16-24)29(33)27-28(23-9-8-10-25(19-23)36-4)32(31(35)30(27)34)26-18-20(2)11-12-21(26)3/h8-16,18-19,28,33H,5-7,17H2,1-4H3/b29-27+
InChIKeyPFHLBTWFIMCMLV-ORIPQNMZSA-N
XLogP6.51
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 56.51
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)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577712
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577583
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638717
(4Z)-1-(2,5-dimethylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577599
(4E)-5-[4-(diethylamino)phenyl]-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108710521
(4E)-1-(2,5-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638716
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638715
2-[4-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108666729
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108688852
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576025
[3-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688252
(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577608

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108577625) is (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)ccc3C)C2c2cccc(OC)c2)cc1.
What is the InChIKey of (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is PFHLBTWFIMCMLV-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H33NO5/c1-5-6-7-17-37-24-15-13-22(14-16-24)29(33)27-28(23-9-8-10-25(19-23)36-4)32(31(35)30(27)34)26-18-20(2)11-12-21(26)3/h8-16,18-19,28,33H,5-7,17H2,1-4H3/b29-27+.
What are the key properties of (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 499.61 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108577625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).