propyl 3-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C29H27NO7 — CID 108708615

IUPACpropyl 3-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OCC)c3)C2c2ccc(O)cc2)c1
InChIInChI=1S/C29H27NO7/c1-3-15-37-29(35)20-8-5-9-21(16-20)30-25(18-11-13-22(31)14-12-18)24(27(33)28(30)34)26(32)19-7-6-10-23(17-19)36-4-2/h5-14,16-17,25,31-32H,3-4,15H2,1-2H3/b26-24+
InChIKeyIPZZTKSYYFSLJE-SHHOIMCASA-N
MW501.54 g/mol
LogP4.98
Rot. Bonds8

About propyl 3-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

propyl 3-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108708615) has the molecular formula C29H27NO7 and a molecular weight of 501.54 g/mol. Its IUPAC name is propyl 3-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 3-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108708615
Molecular FormulaC29H27NO7
Molecular Weight501.54 g/mol
Exact Mass501.18
IUPAC Namepropyl 3-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OCC)c3)C2c2ccc(O)cc2)c1
InChIInChI=1S/C29H27NO7/c1-3-15-37-29(35)20-8-5-9-21(16-20)30-25(18-11-13-22(31)14-12-18)24(27(33)28(30)34)26(32)19-7-6-10-23(17-19)36-4-2/h5-14,16-17,25,31-32H,3-4,15H2,1-2H3/b26-24+
InChIKeyIPZZTKSYYFSLJE-SHHOIMCASA-N
XLogP4.98
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

propyl 3-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678159
propyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108708701
ethyl 3-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108682052
propyl 3-[(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678161
(4E)-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674419
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597733
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582124
propyl 3-[(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678158
propyl 3-[(3E)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108708671
ethyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108669388
propyl 3-[(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678210
ethyl 3-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108669405

Frequently Asked Questions

What is the IUPAC name of propyl 3-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of propyl 3-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108708615) is propyl 3-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for propyl 3-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for propyl 3-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OCC)c3)C2c2ccc(O)cc2)c1.
What is the InChIKey of propyl 3-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is IPZZTKSYYFSLJE-SHHOIMCASA-N. The full InChI is InChI=1S/C29H27NO7/c1-3-15-37-29(35)20-8-5-9-21(16-20)30-25(18-11-13-22(31)14-12-18)24(27(33)28(30)34)26(32)19-7-6-10-23(17-19)36-4-2/h5-14,16-17,25,31-32H,3-4,15H2,1-2H3/b26-24+.
What are the key properties of propyl 3-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
propyl 3-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 501.54 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108708615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).