methyl 2-(3,6-difluoro-4-hydroxynaphthalen-2-yl)acetate

C13H10F2O3 — CID 59326617

IUPACmethyl 2-(3,6-difluoro-4-hydroxynaphthalen-2-yl)acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(O)c1F
InChIInChI=1S/C13H10F2O3/c1-18-11(16)5-8-4-7-2-3-9(14)6-10(7)13(17)12(8)15/h2-4,6,17H,5H2,1H3
InChIKeyCJOGCJRJEMABDW-UHFFFAOYSA-N
MW252.22 g/mol
LogP2.54
Rot. Bonds2

About methyl 2-(3,6-difluoro-4-hydroxynaphthalen-2-yl)acetate

methyl 2-(3,6-difluoro-4-hydroxynaphthalen-2-yl)acetate (PubChem CID 59326617) has the molecular formula C13H10F2O3 and a molecular weight of 252.22 g/mol. Its IUPAC name is methyl 2-(3,6-difluoro-4-hydroxynaphthalen-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,6-difluoro-4-hydroxynaphthalen-2-yl)acetate
PubChem CID59326617
Molecular FormulaC13H10F2O3
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Namemethyl 2-(3,6-difluoro-4-hydroxynaphthalen-2-yl)acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(O)c1F
InChIInChI=1S/C13H10F2O3/c1-18-11(16)5-8-4-7-2-3-9(14)6-10(7)13(17)12(8)15/h2-4,6,17H,5H2,1H3
InChIKeyCJOGCJRJEMABDW-UHFFFAOYSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,6-difluoro-4-hydroxynaphthalen-2-yl)acetate?
The IUPAC name of methyl 2-(3,6-difluoro-4-hydroxynaphthalen-2-yl)acetate (CID 59326617) is methyl 2-(3,6-difluoro-4-hydroxynaphthalen-2-yl)acetate.
What is the SMILES notation for methyl 2-(3,6-difluoro-4-hydroxynaphthalen-2-yl)acetate?
The canonical SMILES for methyl 2-(3,6-difluoro-4-hydroxynaphthalen-2-yl)acetate is COC(=O)Cc1cc2ccc(F)cc2c(O)c1F.
What is the InChIKey of methyl 2-(3,6-difluoro-4-hydroxynaphthalen-2-yl)acetate?
The InChIKey is CJOGCJRJEMABDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2O3/c1-18-11(16)5-8-4-7-2-3-9(14)6-10(7)13(17)12(8)15/h2-4,6,17H,5H2,1H3.
What are the key properties of methyl 2-(3,6-difluoro-4-hydroxynaphthalen-2-yl)acetate?
methyl 2-(3,6-difluoro-4-hydroxynaphthalen-2-yl)acetate has a molecular weight of 252.22 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,6-difluoro-4-hydroxynaphthalen-2-yl)acetate is sourced from PubChem (CID 59326617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).