ethyl 2-[4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-prop-2-enoxyphenoxy]acetate

C24H25N3O7 — CID 87323583

IUPACethyl 2-[4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-prop-2-enoxyphenoxy]acetate
SMILESC=CCOc1cc(OCC(=O)OCC)ccc1C(=O)CN1Cc2cc(/C(N)=N/O)ccc2C1=O
InChIInChI=1S/C24H25N3O7/c1-3-9-33-21-11-17(34-14-22(29)32-4-2)6-8-19(21)20(28)13-27-12-16-10-15(23(25)26-31)5-7-18(16)24(27)30/h3,5-8,10-11,31H,1,4,9,12-14H2,2H3,(H2,25,26)
InChIKeyGXOBSEFNDZMPAL-UHFFFAOYSA-N
MW467.48 g/mol
LogP2.13
Rot. Bonds11

About ethyl 2-[4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-prop-2-enoxyphenoxy]acetate

ethyl 2-[4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-prop-2-enoxyphenoxy]acetate (PubChem CID 87323583) has the molecular formula C24H25N3O7 and a molecular weight of 467.48 g/mol. Its IUPAC name is ethyl 2-[4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-prop-2-enoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-prop-2-enoxyphenoxy]acetate
PubChem CID87323583
Molecular FormulaC24H25N3O7
Molecular Weight467.48 g/mol
Exact Mass467.17
IUPAC Nameethyl 2-[4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-prop-2-enoxyphenoxy]acetate
SMILESC=CCOc1cc(OCC(=O)OCC)ccc1C(=O)CN1Cc2cc(/C(N)=N/O)ccc2C1=O
InChIInChI=1S/C24H25N3O7/c1-3-9-33-21-11-17(34-14-22(29)32-4-2)6-8-19(21)20(28)13-27-12-16-10-15(23(25)26-31)5-7-18(16)24(27)30/h3,5-8,10-11,31H,1,4,9,12-14H2,2H3,(H2,25,26)
InChIKeyGXOBSEFNDZMPAL-UHFFFAOYSA-N
XLogP2.13
TPSA140.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-methoxyphenoxy]acetate
CID 87323534
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-chloro-4-[2-[6-(N'-hydroxycarbamimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 73096477
ethyl 2-[2,6-bis(ethylsulfonyl)-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 11319343
benzyl 2-[3-hydroxy-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-methylphenoxy]acetate
CID 11260608
ethyl 2-[4-hydroxy-3-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 68713302
ethyl 2-[4-[2-[6-[(acetylhydrazinylidene)methyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-hydroxyphenoxy]acetate
CID 67246259
ethyl 2-[4-[2-(6-carbamimidoyl-3-oxo-1H-isoindol-2-yl)acetyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 11466124
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-[3-hydroxy-5-methoxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 91035343
ethyl 2-[1-[3-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]propanoyl]piperidin-4-yl]oxyacetate
CID 87323966
methyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]phenoxy]acetate
CID 87323388

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-prop-2-enoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-prop-2-enoxyphenoxy]acetate (CID 87323583) is ethyl 2-[4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-prop-2-enoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-prop-2-enoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-prop-2-enoxyphenoxy]acetate is C=CCOc1cc(OCC(=O)OCC)ccc1C(=O)CN1Cc2cc(/C(N)=N/O)ccc2C1=O.
What is the InChIKey of ethyl 2-[4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-prop-2-enoxyphenoxy]acetate?
The InChIKey is GXOBSEFNDZMPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O7/c1-3-9-33-21-11-17(34-14-22(29)32-4-2)6-8-19(21)20(28)13-27-12-16-10-15(23(25)26-31)5-7-18(16)24(27)30/h3,5-8,10-11,31H,1,4,9,12-14H2,2H3,(H2,25,26).
What are the key properties of ethyl 2-[4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-prop-2-enoxyphenoxy]acetate?
ethyl 2-[4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-prop-2-enoxyphenoxy]acetate has a molecular weight of 467.48 g/mol, XLogP of 2.13, 11 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-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-prop-2-enoxyphenoxy]acetate is sourced from PubChem (CID 87323583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).