ethyl 2-[4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

C27H23NO6 — CID 108708349

IUPACethyl 2-[4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C27H23NO6/c1-2-34-22(30)16-17-8-12-20(13-9-17)28-24(18-10-14-21(29)15-11-18)23(26(32)27(28)33)25(31)19-6-4-3-5-7-19/h3-15,24,29,31H,2,16H2,1H3/b25-23+
InChIKeyBXJNAICVWGRFER-WJTDDFOZSA-N
MW457.48 g/mol
LogP4.12
Rot. Bonds6

About ethyl 2-[4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

ethyl 2-[4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (PubChem CID 108708349) has the molecular formula C27H23NO6 and a molecular weight of 457.48 g/mol. Its IUPAC name is ethyl 2-[4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
PubChem CID108708349
Molecular FormulaC27H23NO6
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Nameethyl 2-[4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C27H23NO6/c1-2-34-22(30)16-17-8-12-20(13-9-17)28-24(18-10-14-21(29)15-11-18)23(26(32)27(28)33)25(31)19-6-4-3-5-7-19/h3-15,24,29,31H,2,16H2,1H3/b25-23+
InChIKeyBXJNAICVWGRFER-WJTDDFOZSA-N
XLogP4.12
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

ethyl 2-[4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108708383
ethyl 2-[4-[(3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108708372
ethyl 2-[4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate
CID 108677899
ethyl 2-[4-[(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate
CID 108677901
methyl 2-[4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108669203
ethyl 2-[4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate
CID 108677898
(4E,5R)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5442055
ethyl 2-[4-[(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate
CID 108673929
(4E)-1-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582134
(4Z,5R)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98335436
ethyl 2-[4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate
CID 108677917
(5S)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 7420614

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (CID 108708349) is ethyl 2-[4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccc(O)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
The InChIKey is BXJNAICVWGRFER-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H23NO6/c1-2-34-22(30)16-17-8-12-20(13-9-17)28-24(18-10-14-21(29)15-11-18)23(26(32)27(28)33)25(31)19-6-4-3-5-7-19/h3-15,24,29,31H,2,16H2,1H3/b25-23+.
What are the key properties of ethyl 2-[4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
ethyl 2-[4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate has a molecular weight of 457.48 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108708349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).