ethyl 2-[5-hydroxy-4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-propan-2-ylphenoxy]acetate

C24H27N3O7 — CID 87323107

IUPACethyl 2-[5-hydroxy-4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-propan-2-ylphenoxy]acetate
SMILESCCOC(=O)COc1cc(O)c(C(=O)CN2Cc3cc(/C(N)=N/O)ccc3C2=O)cc1C(C)C
InChIInChI=1S/C24H27N3O7/c1-4-33-22(30)12-34-21-9-19(28)18(8-17(21)13(2)3)20(29)11-27-10-15-7-14(23(25)26-32)5-6-16(15)24(27)31/h5-9,13,28,32H,4,10-12H2,1-3H3,(H2,25,26)
InChIKeyRWRRJWXIZPRZIV-UHFFFAOYSA-N
MW469.49 g/mol
LogP2.39
Rot. Bonds9

About ethyl 2-[5-hydroxy-4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-propan-2-ylphenoxy]acetate

ethyl 2-[5-hydroxy-4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-propan-2-ylphenoxy]acetate (PubChem CID 87323107) has the molecular formula C24H27N3O7 and a molecular weight of 469.49 g/mol. Its IUPAC name is ethyl 2-[5-hydroxy-4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-propan-2-ylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-hydroxy-4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-propan-2-ylphenoxy]acetate
PubChem CID87323107
Molecular FormulaC24H27N3O7
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Nameethyl 2-[5-hydroxy-4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-propan-2-ylphenoxy]acetate
SMILESCCOC(=O)COc1cc(O)c(C(=O)CN2Cc3cc(/C(N)=N/O)ccc3C2=O)cc1C(C)C
InChIInChI=1S/C24H27N3O7/c1-4-33-22(30)12-34-21-9-19(28)18(8-17(21)13(2)3)20(29)11-27-10-15-7-14(23(25)26-32)5-6-16(15)24(27)31/h5-9,13,28,32H,4,10-12H2,1-3H3,(H2,25,26)
InChIKeyRWRRJWXIZPRZIV-UHFFFAOYSA-N
XLogP2.39
TPSA151.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.39
H-Bond Donors ≤ 53
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[5-hydroxy-4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-propan-2-ylphenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-prop-2-enoxyphenoxy]acetate
CID 87323583
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-[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-carbamimidoyl-3-oxo-1H-isoindol-2-yl)acetyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 11466124
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-[1-[3-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]propanoyl]piperidin-4-yl]oxyacetate
CID 87323966
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-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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-hydroxy-4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-propan-2-ylphenoxy]acetate?
The IUPAC name of ethyl 2-[5-hydroxy-4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-propan-2-ylphenoxy]acetate (CID 87323107) is ethyl 2-[5-hydroxy-4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-propan-2-ylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-hydroxy-4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-propan-2-ylphenoxy]acetate?
The canonical SMILES for ethyl 2-[5-hydroxy-4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-propan-2-ylphenoxy]acetate is CCOC(=O)COc1cc(O)c(C(=O)CN2Cc3cc(/C(N)=N/O)ccc3C2=O)cc1C(C)C.
What is the InChIKey of ethyl 2-[5-hydroxy-4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-propan-2-ylphenoxy]acetate?
The InChIKey is RWRRJWXIZPRZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O7/c1-4-33-22(30)12-34-21-9-19(28)18(8-17(21)13(2)3)20(29)11-27-10-15-7-14(23(25)26-32)5-6-16(15)24(27)31/h5-9,13,28,32H,4,10-12H2,1-3H3,(H2,25,26).
What are the key properties of ethyl 2-[5-hydroxy-4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-propan-2-ylphenoxy]acetate?
ethyl 2-[5-hydroxy-4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-propan-2-ylphenoxy]acetate has a molecular weight of 469.49 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-hydroxy-4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-propan-2-ylphenoxy]acetate is sourced from PubChem (CID 87323107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).