ethyl 6-(3-fluoro-4-hydroxyanilino)-6-oxohexanoate

C14H18FNO4 — CID 148681218

IUPACethyl 6-(3-fluoro-4-hydroxyanilino)-6-oxohexanoate
SMILESCCOC(=O)CCCCC(=O)Nc1ccc(O)c(F)c1
InChIInChI=1S/C14H18FNO4/c1-2-20-14(19)6-4-3-5-13(18)16-10-7-8-12(17)11(15)9-10/h7-9,17H,2-6H2,1H3,(H,16,18)
InChIKeyNRQKSKDBQGUNEF-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.59
Rot. Bonds7

About ethyl 6-(3-fluoro-4-hydroxyanilino)-6-oxohexanoate

ethyl 6-(3-fluoro-4-hydroxyanilino)-6-oxohexanoate (PubChem CID 148681218) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is ethyl 6-(3-fluoro-4-hydroxyanilino)-6-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-(3-fluoro-4-hydroxyanilino)-6-oxohexanoate
PubChem CID148681218
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Nameethyl 6-(3-fluoro-4-hydroxyanilino)-6-oxohexanoate
SMILESCCOC(=O)CCCCC(=O)Nc1ccc(O)c(F)c1
InChIInChI=1S/C14H18FNO4/c1-2-20-14(19)6-4-3-5-13(18)16-10-7-8-12(17)11(15)9-10/h7-9,17H,2-6H2,1H3,(H,16,18)
InChIKeyNRQKSKDBQGUNEF-UHFFFAOYSA-N
XLogP2.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-fluoro-4-hydroxyanilino)-6-oxohexanoate?
The IUPAC name of ethyl 6-(3-fluoro-4-hydroxyanilino)-6-oxohexanoate (CID 148681218) is ethyl 6-(3-fluoro-4-hydroxyanilino)-6-oxohexanoate.
What is the SMILES notation for ethyl 6-(3-fluoro-4-hydroxyanilino)-6-oxohexanoate?
The canonical SMILES for ethyl 6-(3-fluoro-4-hydroxyanilino)-6-oxohexanoate is CCOC(=O)CCCCC(=O)Nc1ccc(O)c(F)c1.
What is the InChIKey of ethyl 6-(3-fluoro-4-hydroxyanilino)-6-oxohexanoate?
The InChIKey is NRQKSKDBQGUNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-2-20-14(19)6-4-3-5-13(18)16-10-7-8-12(17)11(15)9-10/h7-9,17H,2-6H2,1H3,(H,16,18).
What are the key properties of ethyl 6-(3-fluoro-4-hydroxyanilino)-6-oxohexanoate?
ethyl 6-(3-fluoro-4-hydroxyanilino)-6-oxohexanoate has a molecular weight of 283.30 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-fluoro-4-hydroxyanilino)-6-oxohexanoate is sourced from PubChem (CID 148681218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).