ethyl 2-[4-[2-(6-carbamimidoyl-3-oxo-1H-isoindol-2-yl)acetyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetate

C25H27N3O8 — CID 11466124

IUPACethyl 2-[4-[2-(6-carbamimidoyl-3-oxo-1H-isoindol-2-yl)acetyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetate
SMILES[H]/N=C(\N)c1ccc2c(c1)CN(CC(=O)c1ccc(OCC(=O)OCC)c(OCC(=O)OCC)c1)C2=O
InChIInChI=1S/C25H27N3O8/c1-3-33-22(30)13-35-20-8-6-15(10-21(20)36-14-23(31)34-4-2)19(29)12-28-11-17-9-16(24(26)27)5-7-18(17)25(28)32/h5-10H,3-4,11-14H2,1-2H3,(H3,26,27)
InChIKeyWFXSDRFYLIHEJT-UHFFFAOYSA-N
MW497.50 g/mol
LogP1.69
Rot. Bonds12

About ethyl 2-[4-[2-(6-carbamimidoyl-3-oxo-1H-isoindol-2-yl)acetyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetate

ethyl 2-[4-[2-(6-carbamimidoyl-3-oxo-1H-isoindol-2-yl)acetyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetate (PubChem CID 11466124) has the molecular formula C25H27N3O8 and a molecular weight of 497.50 g/mol. Its IUPAC name is ethyl 2-[4-[2-(6-carbamimidoyl-3-oxo-1H-isoindol-2-yl)acetyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(6-carbamimidoyl-3-oxo-1H-isoindol-2-yl)acetyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetate
PubChem CID11466124
Molecular FormulaC25H27N3O8
Molecular Weight497.50 g/mol
Exact Mass497.18
IUPAC Nameethyl 2-[4-[2-(6-carbamimidoyl-3-oxo-1H-isoindol-2-yl)acetyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetate
SMILES[H]/N=C(\N)c1ccc2c(c1)CN(CC(=O)c1ccc(OCC(=O)OCC)c(OCC(=O)OCC)c1)C2=O
InChIInChI=1S/C25H27N3O8/c1-3-33-22(30)13-35-20-8-6-15(10-21(20)36-14-23(31)34-4-2)19(29)12-28-11-17-9-16(24(26)27)5-7-18(17)25(28)32/h5-10H,3-4,11-14H2,1-2H3,(H3,26,27)
InChIKeyWFXSDRFYLIHEJT-UHFFFAOYSA-N
XLogP1.69
TPSA158.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[2-(6-carbamimidoyl-3-oxo-1H-isoindol-2-yl)acetyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 67246715
ethyl 2-[2-chloro-4-[2-[6-(N'-hydroxycarbamimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 73096477
ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 67246009
ethyl 2-[4-hydroxy-3-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 68713302
ethyl 2-[2,6-bis(ethylsulfonyl)-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 11319343
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-ethylsulfanyl-3-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 91470183
ethyl 2-[3-hydroxy-5-methoxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 91035343
ethyl 2-[2-tert-butyl-5-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 91033177
ethyl 2-[4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-prop-2-enoxyphenoxy]acetate
CID 87323583
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-carbamimidoyl-3-oxo-1H-isoindol-2-yl)acetyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[2-(6-carbamimidoyl-3-oxo-1H-isoindol-2-yl)acetyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetate (CID 11466124) is ethyl 2-[4-[2-(6-carbamimidoyl-3-oxo-1H-isoindol-2-yl)acetyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(6-carbamimidoyl-3-oxo-1H-isoindol-2-yl)acetyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[2-(6-carbamimidoyl-3-oxo-1H-isoindol-2-yl)acetyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetate is [H]/N=C(\N)c1ccc2c(c1)CN(CC(=O)c1ccc(OCC(=O)OCC)c(OCC(=O)OCC)c1)C2=O.
What is the InChIKey of ethyl 2-[4-[2-(6-carbamimidoyl-3-oxo-1H-isoindol-2-yl)acetyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetate?
The InChIKey is WFXSDRFYLIHEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O8/c1-3-33-22(30)13-35-20-8-6-15(10-21(20)36-14-23(31)34-4-2)19(29)12-28-11-17-9-16(24(26)27)5-7-18(17)25(28)32/h5-10H,3-4,11-14H2,1-2H3,(H3,26,27).
What are the key properties of ethyl 2-[4-[2-(6-carbamimidoyl-3-oxo-1H-isoindol-2-yl)acetyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetate?
ethyl 2-[4-[2-(6-carbamimidoyl-3-oxo-1H-isoindol-2-yl)acetyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetate has a molecular weight of 497.50 g/mol, XLogP of 1.69, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(6-carbamimidoyl-3-oxo-1H-isoindol-2-yl)acetyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetate is sourced from PubChem (CID 11466124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).