(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione

C26H25ClN2O5 — CID 6044622

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1
InChIInChI=1S/C26H25ClN2O5/c1-3-4-5-14-33-20-12-8-17(9-13-20)23-22(24(30)18-6-10-19(27)11-7-18)25(31)26(32)29(23)21-15-16(2)34-28-21/h6-13,15,23,30H,3-5,14H2,1-2H3/b24-22+
InChIKeyGYAOGXFEXIRJNW-ZNTNEXAZSA-N
MW480.95 g/mol
LogP5.83
Rot. Bonds8

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6044622) has the molecular formula C26H25ClN2O5 and a molecular weight of 480.95 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
PubChem CID6044622
Molecular FormulaC26H25ClN2O5
Molecular Weight480.95 g/mol
Exact Mass480.15
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1
InChIInChI=1S/C26H25ClN2O5/c1-3-4-5-14-33-20-12-8-17(9-13-20)23-22(24(30)18-6-10-19(27)11-7-18)25(31)26(32)29(23)21-15-16(2)34-28-21/h6-13,15,23,30H,3-5,14H2,1-2H3/b24-22+
InChIKeyGYAOGXFEXIRJNW-ZNTNEXAZSA-N
XLogP5.83
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.95
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,5R)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 98335026
(4E,5S)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98376572
(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98327054
(4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98344967
methyl 4-[(2R,3E)-3-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 98346374
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3818061
5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 2950285
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 40835923
methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 3432691
(5S)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 41101102
(5S)-5-(4-butoxy-3-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40983781
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98332097

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 6044622) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is GYAOGXFEXIRJNW-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H25ClN2O5/c1-3-4-5-14-33-20-12-8-17(9-13-20)23-22(24(30)18-6-10-19(27)11-7-18)25(31)26(32)29(23)21-15-16(2)34-28-21/h6-13,15,23,30H,3-5,14H2,1-2H3/b24-22+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 480.95 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6044622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).