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

C21H20ClN3O6 — CID 73096477

IUPACethyl 2-[2-chloro-4-[2-[6-(N'-hydroxycarbamimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)CN2Cc3cc(C(N)=NO)ccc3C2=O)cc1Cl
InChIInChI=1S/C21H20ClN3O6/c1-2-30-19(27)11-31-18-6-4-12(8-16(18)22)17(26)10-25-9-14-7-13(20(23)24-29)3-5-15(14)21(25)28/h3-8,29H,2,9-11H2,1H3,(H2,23,24)
InChIKeyLHPJICAXFSGAEP-UHFFFAOYSA-N
MW445.86 g/mol
LogP2.22
Rot. Bonds8

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

ethyl 2-[2-chloro-4-[2-[6-(N'-hydroxycarbamimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate (PubChem CID 73096477) has the molecular formula C21H20ClN3O6 and a molecular weight of 445.86 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-[2-[6-(N'-hydroxycarbamimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-[2-[6-(N'-hydroxycarbamimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
PubChem CID73096477
Molecular FormulaC21H20ClN3O6
Molecular Weight445.86 g/mol
Exact Mass445.10
IUPAC Nameethyl 2-[2-chloro-4-[2-[6-(N'-hydroxycarbamimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)CN2Cc3cc(C(N)=NO)ccc3C2=O)cc1Cl
InChIInChI=1S/C21H20ClN3O6/c1-2-30-19(27)11-31-18-6-4-12(8-16(18)22)17(26)10-25-9-14-7-13(20(23)24-29)3-5-15(14)21(25)28/h3-8,29H,2,9-11H2,1H3,(H2,23,24)
InChIKeyLHPJICAXFSGAEP-UHFFFAOYSA-N
XLogP2.22
TPSA131.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.86
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[5-hydroxy-4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-propan-2-ylphenoxy]acetate
CID 87323107
ethyl 2-[2,6-bis(ethylsulfonyl)-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 11319343
ethyl 2-[4-[2-(6-carbamimidoyl-3-oxo-1H-isoindol-2-yl)acetyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 11466124
ethyl 2-[4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-prop-2-enoxyphenoxy]acetate
CID 87323583
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 67246715
benzyl 2-[3-hydroxy-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-methylphenoxy]acetate
CID 11260608
ethyl 2-[1-[3-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]propanoyl]piperidin-4-yl]oxyacetate
CID 87323966
ethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-methoxyphenoxy]acetate
CID 87323534
ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 91470183
ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 67246009
4-[3-chloro-4-(2-ethoxy-2-oxoethoxy)phenyl]-4-oxobutanoic acid
CID 14878288
ethyl 2-[2-tert-butyl-5-hydroxy-4-[2-[3-oxo-6-(sulfanylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 91033177

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-[2-[6-(N'-hydroxycarbamimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-chloro-4-[2-[6-(N'-hydroxycarbamimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate (CID 73096477) is ethyl 2-[2-chloro-4-[2-[6-(N'-hydroxycarbamimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-4-[2-[6-(N'-hydroxycarbamimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-chloro-4-[2-[6-(N'-hydroxycarbamimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate is CCOC(=O)COc1ccc(C(=O)CN2Cc3cc(C(N)=NO)ccc3C2=O)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-4-[2-[6-(N'-hydroxycarbamimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate?
The InChIKey is LHPJICAXFSGAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O6/c1-2-30-19(27)11-31-18-6-4-12(8-16(18)22)17(26)10-25-9-14-7-13(20(23)24-29)3-5-15(14)21(25)28/h3-8,29H,2,9-11H2,1H3,(H2,23,24).
What are the key properties of ethyl 2-[2-chloro-4-[2-[6-(N'-hydroxycarbamimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate?
ethyl 2-[2-chloro-4-[2-[6-(N'-hydroxycarbamimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate has a molecular weight of 445.86 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-[2-[6-(N'-hydroxycarbamimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate is sourced from PubChem (CID 73096477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).