ethyl 2-[4-[2-(2-acetyloxyethyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-oxobutanoyl]phenoxy]acetate

C25H28N2O8 — CID 139663289

IUPACethyl 2-[4-[2-(2-acetyloxyethyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-oxobutanoyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)C(CCOC(C)=O)CC(=O)c2ccc(C(N)=NO)cc2)cc1
InChIInChI=1S/C25H28N2O8/c1-3-33-23(30)15-35-21-10-8-18(9-11-21)24(31)20(12-13-34-16(2)28)14-22(29)17-4-6-19(7-5-17)25(26)27-32/h4-11,20,32H,3,12-15H2,1-2H3,(H2,26,27)
InChIKeyPQURJTWXFIGAOB-UHFFFAOYSA-N
MW484.51 g/mol
LogP2.75
Rot. Bonds13

About ethyl 2-[4-[2-(2-acetyloxyethyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-oxobutanoyl]phenoxy]acetate

ethyl 2-[4-[2-(2-acetyloxyethyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-oxobutanoyl]phenoxy]acetate (PubChem CID 139663289) has the molecular formula C25H28N2O8 and a molecular weight of 484.51 g/mol. Its IUPAC name is ethyl 2-[4-[2-(2-acetyloxyethyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-oxobutanoyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(2-acetyloxyethyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-oxobutanoyl]phenoxy]acetate
PubChem CID139663289
Molecular FormulaC25H28N2O8
Molecular Weight484.51 g/mol
Exact Mass484.18
IUPAC Nameethyl 2-[4-[2-(2-acetyloxyethyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-oxobutanoyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)C(CCOC(C)=O)CC(=O)c2ccc(C(N)=NO)cc2)cc1
InChIInChI=1S/C25H28N2O8/c1-3-33-23(30)15-35-21-10-8-18(9-11-21)24(31)20(12-13-34-16(2)28)14-22(29)17-4-6-19(7-5-17)25(26)27-32/h4-11,20,32H,3,12-15H2,1-2H3,(H2,26,27)
InChIKeyPQURJTWXFIGAOB-UHFFFAOYSA-N
XLogP2.75
TPSA154.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 52.75
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methylbutyl 2-(4-propanoylphenoxy)acetate
CID 86914486
ethyl 2-[4-[(E)-4-amino-4-oxobut-2-en-2-yl]phenoxy]acetate
CID 142006795
4-butoxy-N'-hydroxybenzenecarboximidamide
CID 2255598
ethyl 2-[4-[(Z)-N-hydroxy-C-(2-methylaziridin-1-yl)carbonimidoyl]phenoxy]acetate
CID 177408738
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-N-methyl-N-(2-methylbutyl)acetamide
CID 43296221
4-(4-ethoxyphenoxy)-N'-hydroxybenzenecarboximidamide
CID 43188257
ethyl 2-[4-[3-methoxy-2-[[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate
CID 19691805
3-methylbutyl 2-(4-ethoxyphenoxy)acetate
CID 78832256
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201
ethyl 2-[4-[3-hydroxy-2-[[4-[(E)-N'-(2-methylpropoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetate
CID 19691679
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 2-ethylbutanoate
CID 19298228
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-N-(3-methylpentan-3-yl)acetamide
CID 106330938

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(2-acetyloxyethyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-oxobutanoyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[2-(2-acetyloxyethyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-oxobutanoyl]phenoxy]acetate (CID 139663289) is ethyl 2-[4-[2-(2-acetyloxyethyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-oxobutanoyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(2-acetyloxyethyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-oxobutanoyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[2-(2-acetyloxyethyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-oxobutanoyl]phenoxy]acetate is CCOC(=O)COc1ccc(C(=O)C(CCOC(C)=O)CC(=O)c2ccc(C(N)=NO)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[2-(2-acetyloxyethyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-oxobutanoyl]phenoxy]acetate?
The InChIKey is PQURJTWXFIGAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O8/c1-3-33-23(30)15-35-21-10-8-18(9-11-21)24(31)20(12-13-34-16(2)28)14-22(29)17-4-6-19(7-5-17)25(26)27-32/h4-11,20,32H,3,12-15H2,1-2H3,(H2,26,27).
What are the key properties of ethyl 2-[4-[2-(2-acetyloxyethyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-oxobutanoyl]phenoxy]acetate?
ethyl 2-[4-[2-(2-acetyloxyethyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-oxobutanoyl]phenoxy]acetate has a molecular weight of 484.51 g/mol, XLogP of 2.75, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(2-acetyloxyethyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-4-oxobutanoyl]phenoxy]acetate is sourced from PubChem (CID 139663289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).