ethyl 2-[4-[2-[6-[(acetylhydrazinylidene)methyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-hydroxyphenoxy]acetate

C23H23N3O7 — CID 67246259

IUPACethyl 2-[4-[2-[6-[(acetylhydrazinylidene)methyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-hydroxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)CN2Cc3cc(C=NNC(C)=O)ccc3C2=O)c(O)c1
InChIInChI=1S/C23H23N3O7/c1-3-32-22(30)13-33-17-5-7-19(20(28)9-17)21(29)12-26-11-16-8-15(10-24-25-14(2)27)4-6-18(16)23(26)31/h4-10,28H,3,11-13H2,1-2H3,(H,25,27)
InChIKeyFZOKGTLQGWLUSK-UHFFFAOYSA-N
MW453.45 g/mol
LogP1.64
Rot. Bonds9

About ethyl 2-[4-[2-[6-[(acetylhydrazinylidene)methyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-hydroxyphenoxy]acetate

ethyl 2-[4-[2-[6-[(acetylhydrazinylidene)methyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-hydroxyphenoxy]acetate (PubChem CID 67246259) has the molecular formula C23H23N3O7 and a molecular weight of 453.45 g/mol. Its IUPAC name is ethyl 2-[4-[2-[6-[(acetylhydrazinylidene)methyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-hydroxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[6-[(acetylhydrazinylidene)methyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-hydroxyphenoxy]acetate
PubChem CID67246259
Molecular FormulaC23H23N3O7
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC Nameethyl 2-[4-[2-[6-[(acetylhydrazinylidene)methyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-hydroxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)CN2Cc3cc(C=NNC(C)=O)ccc3C2=O)c(O)c1
InChIInChI=1S/C23H23N3O7/c1-3-32-22(30)13-33-17-5-7-19(20(28)9-17)21(29)12-26-11-16-8-15(10-24-25-14(2)27)4-6-18(16)23(26)31/h4-10,28H,3,11-13H2,1-2H3,(H,25,27)
InChIKeyFZOKGTLQGWLUSK-UHFFFAOYSA-N
XLogP1.64
TPSA134.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[2-[6-[(acetylhydrazinylidene)methyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-hydroxyphenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[3-hydroxy-4-[2-[3-oxo-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 11385518
ethyl 2-[4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-prop-2-enoxyphenoxy]acetate
CID 87323583
ethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-methoxyphenoxy]acetate
CID 87323534
ethyl 2-[4-hydroxy-3-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 68713302
ethyl 2-[3-hydroxy-5-methoxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 91035343
ethyl 2-[5-hydroxy-4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-propan-2-ylphenoxy]acetate
CID 87323107
ethyl 2-[2-tert-butyl-5-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 91033177
ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 91470183
methyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]acetate
CID 87323388
ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 67246009
ethyl 2-[2-chloro-4-[2-[6-(N'-hydroxycarbamimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 73096477
ethyl 2-[4-[2-(6-carbamimidoyl-3-oxo-1H-isoindol-2-yl)acetyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 11466124

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[6-[(acetylhydrazinylidene)methyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-hydroxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[2-[6-[(acetylhydrazinylidene)methyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-hydroxyphenoxy]acetate (CID 67246259) is ethyl 2-[4-[2-[6-[(acetylhydrazinylidene)methyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-hydroxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[2-[6-[(acetylhydrazinylidene)methyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-hydroxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[2-[6-[(acetylhydrazinylidene)methyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-hydroxyphenoxy]acetate is CCOC(=O)COc1ccc(C(=O)CN2Cc3cc(C=NNC(C)=O)ccc3C2=O)c(O)c1.
What is the InChIKey of ethyl 2-[4-[2-[6-[(acetylhydrazinylidene)methyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-hydroxyphenoxy]acetate?
The InChIKey is FZOKGTLQGWLUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O7/c1-3-32-22(30)13-33-17-5-7-19(20(28)9-17)21(29)12-26-11-16-8-15(10-24-25-14(2)27)4-6-18(16)23(26)31/h4-10,28H,3,11-13H2,1-2H3,(H,25,27).
What are the key properties of ethyl 2-[4-[2-[6-[(acetylhydrazinylidene)methyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-hydroxyphenoxy]acetate?
ethyl 2-[4-[2-[6-[(acetylhydrazinylidene)methyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-hydroxyphenoxy]acetate has a molecular weight of 453.45 g/mol, XLogP of 1.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[6-[(acetylhydrazinylidene)methyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-hydroxyphenoxy]acetate is sourced from PubChem (CID 67246259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).