ethyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate

C29H27NO7 — CID 108669328

IUPACethyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C29H27NO7/c1-4-36-29(35)20-5-11-21(12-6-20)30-25(18-7-13-22(31)14-8-18)24(27(33)28(30)34)26(32)19-9-15-23(16-10-19)37-17(2)3/h5-17,25,31-32H,4H2,1-3H3/b26-24+
InChIKeyJDFQLAGGENHKIJ-SHHOIMCASA-N
MW501.54 g/mol
LogP4.98
Rot. Bonds7

About ethyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108669328) has the molecular formula C29H27NO7 and a molecular weight of 501.54 g/mol. Its IUPAC name is ethyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108669328
Molecular FormulaC29H27NO7
Molecular Weight501.54 g/mol
Exact Mass501.18
IUPAC Nameethyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C29H27NO7/c1-4-36-29(35)20-5-11-21(12-6-20)30-25(18-7-13-22(31)14-8-18)24(27(33)28(30)34)26(32)19-9-15-23(16-10-19)37-17(2)3/h5-17,25,31-32H,4H2,1-3H3/b26-24+
InChIKeyJDFQLAGGENHKIJ-SHHOIMCASA-N
XLogP4.98
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
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

(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720641
(4E)-5-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108683708
ethyl 4-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699262
ethyl 4-[(3Z)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108697581
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586051
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586075
(4E)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108708131
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108720352
(4Z)-5-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108718296
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108581897
ethyl 3-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108669421
ethyl 4-[2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 3851348

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108669328) is ethyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)C2c2ccc(O)cc2)cc1.
What is the InChIKey of ethyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is JDFQLAGGENHKIJ-SHHOIMCASA-N. The full InChI is InChI=1S/C29H27NO7/c1-4-36-29(35)20-5-11-21(12-6-20)30-25(18-7-13-22(31)14-8-18)24(27(33)28(30)34)26(32)19-9-15-23(16-10-19)37-17(2)3/h5-17,25,31-32H,4H2,1-3H3/b26-24+.
What are the key properties of ethyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 501.54 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108669328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).