(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

C26H29NO5 — CID 108596385

IUPAC(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2CC2CCCO2)c1
InChIInChI=1S/C26H29NO5/c1-4-31-19-8-5-7-18(14-19)23-22(24(28)21-13-16(2)10-11-17(21)3)25(29)26(30)27(23)15-20-9-6-12-32-20/h5,7-8,10-11,13-14,20,23,28H,4,6,9,12,15H2,1-3H3/b24-22+
InChIKeyXNAFVQAXIQOSIK-ZNTNEXAZSA-N
MW435.52 g/mol
LogP4.30
Rot. Bonds6

About (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108596385) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108596385
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Name(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2CC2CCCO2)c1
InChIInChI=1S/C26H29NO5/c1-4-31-19-8-5-7-18(14-19)23-22(24(28)21-13-16(2)10-11-17(21)3)25(29)26(30)27(23)15-20-9-6-12-32-20/h5,7-8,10-11,13-14,20,23,28H,4,6,9,12,15H2,1-3H3/b24-22+
InChIKeyXNAFVQAXIQOSIK-ZNTNEXAZSA-N
XLogP4.30
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108596418
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639807
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108613318
(4Z)-5-(3-ethoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108596399
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108596366
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108616969
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 27303066
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 27303073
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 27303068
(4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108596424
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 1033302
(4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108636908

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108596385) is (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is CCOc1cccc(C2/C(=C(\O)c3cc(C)ccc3C)C(=O)C(=O)N2CC2CCCO2)c1.
What is the InChIKey of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is XNAFVQAXIQOSIK-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H29NO5/c1-4-31-19-8-5-7-18(14-19)23-22(24(28)21-13-16(2)10-11-17(21)3)25(29)26(30)27(23)15-20-9-6-12-32-20/h5,7-8,10-11,13-14,20,23,28H,4,6,9,12,15H2,1-3H3/b24-22+.
What are the key properties of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 435.52 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108596385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).