(7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl) 2,2-dimethylpropanoate

C16H17FO3 — CID 164534939

IUPAC(7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl) 2,2-dimethylpropanoate
SMILESCc1c(F)ccc2cc(O)cc(OC(=O)C(C)(C)C)c12
InChIInChI=1S/C16H17FO3/c1-9-12(17)6-5-10-7-11(18)8-13(14(9)10)20-15(19)16(2,3)4/h5-8,18H,1-4H3
InChIKeyJETBZPHOHAHREY-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.94
Rot. Bonds1

About (7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl) 2,2-dimethylpropanoate

(7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl) 2,2-dimethylpropanoate (PubChem CID 164534939) has the molecular formula C16H17FO3 and a molecular weight of 276.31 g/mol. Its IUPAC name is (7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl) 2,2-dimethylpropanoate
PubChem CID164534939
Molecular FormulaC16H17FO3
Molecular Weight276.31 g/mol
Exact Mass276.12
IUPAC Name(7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl) 2,2-dimethylpropanoate
SMILESCc1c(F)ccc2cc(O)cc(OC(=O)C(C)(C)C)c12
InChIInChI=1S/C16H17FO3/c1-9-12(17)6-5-10-7-11(18)8-13(14(9)10)20-15(19)16(2,3)4/h5-8,18H,1-4H3
InChIKeyJETBZPHOHAHREY-UHFFFAOYSA-N
XLogP3.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl) 2,2-dimethylpropanoate?
The IUPAC name of (7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl) 2,2-dimethylpropanoate (CID 164534939) is (7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl) 2,2-dimethylpropanoate is Cc1c(F)ccc2cc(O)cc(OC(=O)C(C)(C)C)c12.
What is the InChIKey of (7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl) 2,2-dimethylpropanoate?
The InChIKey is JETBZPHOHAHREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO3/c1-9-12(17)6-5-10-7-11(18)8-13(14(9)10)20-15(19)16(2,3)4/h5-8,18H,1-4H3.
What are the key properties of (7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl) 2,2-dimethylpropanoate?
(7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl) 2,2-dimethylpropanoate has a molecular weight of 276.31 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 164534939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).