diethyl 6-fluoro-1-hydroxynaphthalene-2,3-dicarboxylate

C16H15FO5 — CID 143526061

IUPACdiethyl 6-fluoro-1-hydroxynaphthalene-2,3-dicarboxylate
SMILESCCOC(=O)c1cc2cc(F)ccc2c(O)c1C(=O)OCC
InChIInChI=1S/C16H15FO5/c1-3-21-15(19)12-8-9-7-10(17)5-6-11(9)14(18)13(12)16(20)22-4-2/h5-8,18H,3-4H2,1-2H3
InChIKeyKRJYIWFEUBJJSC-UHFFFAOYSA-N
MW306.29 g/mol
LogP3.04
Rot. Bonds4

About diethyl 6-fluoro-1-hydroxynaphthalene-2,3-dicarboxylate

diethyl 6-fluoro-1-hydroxynaphthalene-2,3-dicarboxylate (PubChem CID 143526061) has the molecular formula C16H15FO5 and a molecular weight of 306.29 g/mol. Its IUPAC name is diethyl 6-fluoro-1-hydroxynaphthalene-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-fluoro-1-hydroxynaphthalene-2,3-dicarboxylate
PubChem CID143526061
Molecular FormulaC16H15FO5
Molecular Weight306.29 g/mol
Exact Mass306.09
IUPAC Namediethyl 6-fluoro-1-hydroxynaphthalene-2,3-dicarboxylate
SMILESCCOC(=O)c1cc2cc(F)ccc2c(O)c1C(=O)OCC
InChIInChI=1S/C16H15FO5/c1-3-21-15(19)12-8-9-7-10(17)5-6-11(9)14(18)13(12)16(20)22-4-2/h5-8,18H,3-4H2,1-2H3
InChIKeyKRJYIWFEUBJJSC-UHFFFAOYSA-N
XLogP3.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 6-fluoro-1-hydroxynaphthalene-2,3-dicarboxylate?
The IUPAC name of diethyl 6-fluoro-1-hydroxynaphthalene-2,3-dicarboxylate (CID 143526061) is diethyl 6-fluoro-1-hydroxynaphthalene-2,3-dicarboxylate.
What is the SMILES notation for diethyl 6-fluoro-1-hydroxynaphthalene-2,3-dicarboxylate?
The canonical SMILES for diethyl 6-fluoro-1-hydroxynaphthalene-2,3-dicarboxylate is CCOC(=O)c1cc2cc(F)ccc2c(O)c1C(=O)OCC.
What is the InChIKey of diethyl 6-fluoro-1-hydroxynaphthalene-2,3-dicarboxylate?
The InChIKey is KRJYIWFEUBJJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO5/c1-3-21-15(19)12-8-9-7-10(17)5-6-11(9)14(18)13(12)16(20)22-4-2/h5-8,18H,3-4H2,1-2H3.
What are the key properties of diethyl 6-fluoro-1-hydroxynaphthalene-2,3-dicarboxylate?
diethyl 6-fluoro-1-hydroxynaphthalene-2,3-dicarboxylate has a molecular weight of 306.29 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-fluoro-1-hydroxynaphthalene-2,3-dicarboxylate is sourced from PubChem (CID 143526061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).