butyl 5-fluoro-3-hydroxy-1-iminoindene-2-carboxylate

C14H14FNO3 — CID 141486706

IUPACbutyl 5-fluoro-3-hydroxy-1-iminoindene-2-carboxylate
SMILES[H]/N=C1/C(C(=O)OCCCC)=C(O)c2cc(F)ccc21
InChIInChI=1S/C14H14FNO3/c1-2-3-6-19-14(18)11-12(16)9-5-4-8(15)7-10(9)13(11)17/h4-5,7,16-17H,2-3,6H2,1H3/b16-12+
InChIKeyYSXYIXJLLGMTFC-FOWTUZBSSA-N
MW263.27 g/mol
LogP2.82
Rot. Bonds4

About butyl 5-fluoro-3-hydroxy-1-iminoindene-2-carboxylate

butyl 5-fluoro-3-hydroxy-1-iminoindene-2-carboxylate (PubChem CID 141486706) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is butyl 5-fluoro-3-hydroxy-1-iminoindene-2-carboxylate.

Molecular Properties

Compound Namebutyl 5-fluoro-3-hydroxy-1-iminoindene-2-carboxylate
PubChem CID141486706
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Namebutyl 5-fluoro-3-hydroxy-1-iminoindene-2-carboxylate
SMILES[H]/N=C1/C(C(=O)OCCCC)=C(O)c2cc(F)ccc21
InChIInChI=1S/C14H14FNO3/c1-2-3-6-19-14(18)11-12(16)9-5-4-8(15)7-10(9)13(11)17/h4-5,7,16-17H,2-3,6H2,1H3/b16-12+
InChIKeyYSXYIXJLLGMTFC-FOWTUZBSSA-N
XLogP2.82
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 5-fluoro-3-hydroxy-1-iminoindene-2-carboxylate?
The IUPAC name of butyl 5-fluoro-3-hydroxy-1-iminoindene-2-carboxylate (CID 141486706) is butyl 5-fluoro-3-hydroxy-1-iminoindene-2-carboxylate.
What is the SMILES notation for butyl 5-fluoro-3-hydroxy-1-iminoindene-2-carboxylate?
The canonical SMILES for butyl 5-fluoro-3-hydroxy-1-iminoindene-2-carboxylate is [H]/N=C1/C(C(=O)OCCCC)=C(O)c2cc(F)ccc21.
What is the InChIKey of butyl 5-fluoro-3-hydroxy-1-iminoindene-2-carboxylate?
The InChIKey is YSXYIXJLLGMTFC-FOWTUZBSSA-N. The full InChI is InChI=1S/C14H14FNO3/c1-2-3-6-19-14(18)11-12(16)9-5-4-8(15)7-10(9)13(11)17/h4-5,7,16-17H,2-3,6H2,1H3/b16-12+.
What are the key properties of butyl 5-fluoro-3-hydroxy-1-iminoindene-2-carboxylate?
butyl 5-fluoro-3-hydroxy-1-iminoindene-2-carboxylate has a molecular weight of 263.27 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-fluoro-3-hydroxy-1-iminoindene-2-carboxylate is sourced from PubChem (CID 141486706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).