ethyl 4-[2,3-difluoro-5-[(E)-N'-hydroxycarbamimidoyl]phenoxy]butanoate

C13H16F2N2O4 — CID 87103487

IUPACethyl 4-[2,3-difluoro-5-[(E)-N'-hydroxycarbamimidoyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1cc(/C(N)=N\O)cc(F)c1F
InChIInChI=1S/C13H16F2N2O4/c1-2-20-11(18)4-3-5-21-10-7-8(13(16)17-19)6-9(14)12(10)15/h6-7,19H,2-5H2,1H3,(H2,16,17)
InChIKeyPUOXXMFJOSQVBP-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.78
Rot. Bonds7

About ethyl 4-[2,3-difluoro-5-[(E)-N'-hydroxycarbamimidoyl]phenoxy]butanoate

ethyl 4-[2,3-difluoro-5-[(E)-N'-hydroxycarbamimidoyl]phenoxy]butanoate (PubChem CID 87103487) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is ethyl 4-[2,3-difluoro-5-[(E)-N'-hydroxycarbamimidoyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[2,3-difluoro-5-[(E)-N'-hydroxycarbamimidoyl]phenoxy]butanoate
PubChem CID87103487
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Nameethyl 4-[2,3-difluoro-5-[(E)-N'-hydroxycarbamimidoyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1cc(/C(N)=N\O)cc(F)c1F
InChIInChI=1S/C13H16F2N2O4/c1-2-20-11(18)4-3-5-21-10-7-8(13(16)17-19)6-9(14)12(10)15/h6-7,19H,2-5H2,1H3,(H2,16,17)
InChIKeyPUOXXMFJOSQVBP-UHFFFAOYSA-N
XLogP1.78
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,3-difluoro-5-[(E)-N'-hydroxycarbamimidoyl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[2,3-difluoro-5-[(E)-N'-hydroxycarbamimidoyl]phenoxy]butanoate (CID 87103487) is ethyl 4-[2,3-difluoro-5-[(E)-N'-hydroxycarbamimidoyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[2,3-difluoro-5-[(E)-N'-hydroxycarbamimidoyl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[2,3-difluoro-5-[(E)-N'-hydroxycarbamimidoyl]phenoxy]butanoate is CCOC(=O)CCCOc1cc(/C(N)=N\O)cc(F)c1F.
What is the InChIKey of ethyl 4-[2,3-difluoro-5-[(E)-N'-hydroxycarbamimidoyl]phenoxy]butanoate?
The InChIKey is PUOXXMFJOSQVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c1-2-20-11(18)4-3-5-21-10-7-8(13(16)17-19)6-9(14)12(10)15/h6-7,19H,2-5H2,1H3,(H2,16,17).
What are the key properties of ethyl 4-[2,3-difluoro-5-[(E)-N'-hydroxycarbamimidoyl]phenoxy]butanoate?
ethyl 4-[2,3-difluoro-5-[(E)-N'-hydroxycarbamimidoyl]phenoxy]butanoate has a molecular weight of 302.28 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,3-difluoro-5-[(E)-N'-hydroxycarbamimidoyl]phenoxy]butanoate is sourced from PubChem (CID 87103487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).