ethyl 4-[2,3-difluoro-5-(N'-hydroxycarbamimidoyl)phenoxy]butanoate;2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methoxy]acetic acid

C23H28F2N4O8 — CID 87121930

IUPACethyl 4-[2,3-difluoro-5-(N'-hydroxycarbamimidoyl)phenoxy]butanoate;2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methoxy]acetic acid
SMILESCCOC(=O)CCCOc1cc(C(N)=NO)cc(F)c1F.NC(=NO)c1cccc(COCC(=O)O)c1
InChIInChI=1S/C13H16F2N2O4.C10H12N2O4/c1-2-20-11(18)4-3-5-21-10-7-8(13(16)17-19)6-9(14)12(10)15;11-10(12-15)8-3-1-2-7(4-8)5-16-6-9(13)14/h6-7,19H,2-5H2,1H3,(H2,16,17);1-4,15H,5-6H2,(H2,11,12)(H,13,14)
InChIKeyHJSSTEQEZVIYHG-UHFFFAOYSA-N
MW526.49 g/mol
LogP2.16
Rot. Bonds12

About ethyl 4-[2,3-difluoro-5-(N'-hydroxycarbamimidoyl)phenoxy]butanoate;2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methoxy]acetic acid

ethyl 4-[2,3-difluoro-5-(N'-hydroxycarbamimidoyl)phenoxy]butanoate;2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methoxy]acetic acid (PubChem CID 87121930) has the molecular formula C23H28F2N4O8 and a molecular weight of 526.49 g/mol. Its IUPAC name is ethyl 4-[2,3-difluoro-5-(N'-hydroxycarbamimidoyl)phenoxy]butanoate;2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methoxy]acetic acid.

Molecular Properties

Compound Nameethyl 4-[2,3-difluoro-5-(N'-hydroxycarbamimidoyl)phenoxy]butanoate;2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methoxy]acetic acid
PubChem CID87121930
Molecular FormulaC23H28F2N4O8
Molecular Weight526.49 g/mol
Exact Mass526.19
IUPAC Nameethyl 4-[2,3-difluoro-5-(N'-hydroxycarbamimidoyl)phenoxy]butanoate;2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methoxy]acetic acid
SMILESCCOC(=O)CCCOc1cc(C(N)=NO)cc(F)c1F.NC(=NO)c1cccc(COCC(=O)O)c1
InChIInChI=1S/C13H16F2N2O4.C10H12N2O4/c1-2-20-11(18)4-3-5-21-10-7-8(13(16)17-19)6-9(14)12(10)15;11-10(12-15)8-3-1-2-7(4-8)5-16-6-9(13)14/h6-7,19H,2-5H2,1H3,(H2,16,17);1-4,15H,5-6H2,(H2,11,12)(H,13,14)
InChIKeyHJSSTEQEZVIYHG-UHFFFAOYSA-N
XLogP2.16
TPSA199.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[2,3-difluoro-5-[(E)-N'-hydroxycarbamimidoyl]phenoxy]butanoate
CID 87103487
3-(2-butoxyethoxymethyl)-N'-hydroxybenzenecarboximidamide
CID 43128365
3-[(2-fluorophenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 74312754
4-(3-ethoxypropoxy)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107666346
ethyl 4-[4-(phenylmethoxymethyl)phenoxy]butanoate
CID 22340613
2-[3-(N'-hydroxycarbamimidoyl)phenyl]acetic acid
CID 90990640
ethyl 4-[(4-chlorophenyl)methoxy]butanoate
CID 71343720
3-[(2-chloro-6-fluorophenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 83050359
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylpentanamide
CID 76932782
ethyl 5-(3,4,5-trifluorophenoxy)pentanoate
CID 91655865
3-(butan-2-yloxymethyl)-N'-hydroxybenzenecarboximidamide
CID 76883227
ethyl 4-(2-amino-4-fluorophenoxy)butanoate
CID 19742044

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,3-difluoro-5-(N'-hydroxycarbamimidoyl)phenoxy]butanoate;2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methoxy]acetic acid?
The IUPAC name of ethyl 4-[2,3-difluoro-5-(N'-hydroxycarbamimidoyl)phenoxy]butanoate;2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methoxy]acetic acid (CID 87121930) is ethyl 4-[2,3-difluoro-5-(N'-hydroxycarbamimidoyl)phenoxy]butanoate;2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methoxy]acetic acid.
What is the SMILES notation for ethyl 4-[2,3-difluoro-5-(N'-hydroxycarbamimidoyl)phenoxy]butanoate;2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methoxy]acetic acid?
The canonical SMILES for ethyl 4-[2,3-difluoro-5-(N'-hydroxycarbamimidoyl)phenoxy]butanoate;2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methoxy]acetic acid is CCOC(=O)CCCOc1cc(C(N)=NO)cc(F)c1F.NC(=NO)c1cccc(COCC(=O)O)c1.
What is the InChIKey of ethyl 4-[2,3-difluoro-5-(N'-hydroxycarbamimidoyl)phenoxy]butanoate;2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methoxy]acetic acid?
The InChIKey is HJSSTEQEZVIYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4.C10H12N2O4/c1-2-20-11(18)4-3-5-21-10-7-8(13(16)17-19)6-9(14)12(10)15;11-10(12-15)8-3-1-2-7(4-8)5-16-6-9(13)14/h6-7,19H,2-5H2,1H3,(H2,16,17);1-4,15H,5-6H2,(H2,11,12)(H,13,14).
What are the key properties of ethyl 4-[2,3-difluoro-5-(N'-hydroxycarbamimidoyl)phenoxy]butanoate;2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methoxy]acetic acid?
ethyl 4-[2,3-difluoro-5-(N'-hydroxycarbamimidoyl)phenoxy]butanoate;2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methoxy]acetic acid has a molecular weight of 526.49 g/mol, XLogP of 2.16, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,3-difluoro-5-(N'-hydroxycarbamimidoyl)phenoxy]butanoate;2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methoxy]acetic acid is sourced from PubChem (CID 87121930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).