(2-ethyl-8-fluoro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate

C15H15FO4 — CID 19872689

IUPAC(2-ethyl-8-fluoro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate
SMILESCCc1c(OC)c(O)c2cccc(F)c2c1OC(C)=O
InChIInChI=1S/C15H15FO4/c1-4-9-14(20-8(2)17)12-10(6-5-7-11(12)16)13(18)15(9)19-3/h5-7,18H,4H2,1-3H3
InChIKeyCXGPUCJLYNEMSG-UHFFFAOYSA-N
MW278.28 g/mol
LogP3.18
Rot. Bonds3

About (2-ethyl-8-fluoro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate

(2-ethyl-8-fluoro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate (PubChem CID 19872689) has the molecular formula C15H15FO4 and a molecular weight of 278.28 g/mol. Its IUPAC name is (2-ethyl-8-fluoro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(2-ethyl-8-fluoro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate
PubChem CID19872689
Molecular FormulaC15H15FO4
Molecular Weight278.28 g/mol
Exact Mass278.10
IUPAC Name(2-ethyl-8-fluoro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate
SMILESCCc1c(OC)c(O)c2cccc(F)c2c1OC(C)=O
InChIInChI=1S/C15H15FO4/c1-4-9-14(20-8(2)17)12-10(6-5-7-11(12)16)13(18)15(9)19-3/h5-7,18H,4H2,1-3H3
InChIKeyCXGPUCJLYNEMSG-UHFFFAOYSA-N
XLogP3.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2-ethyl-8-fluoro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate?
The IUPAC name of (2-ethyl-8-fluoro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate (CID 19872689) is (2-ethyl-8-fluoro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate.
What is the SMILES notation for (2-ethyl-8-fluoro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate?
The canonical SMILES for (2-ethyl-8-fluoro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate is CCc1c(OC)c(O)c2cccc(F)c2c1OC(C)=O.
What is the InChIKey of (2-ethyl-8-fluoro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate?
The InChIKey is CXGPUCJLYNEMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FO4/c1-4-9-14(20-8(2)17)12-10(6-5-7-11(12)16)13(18)15(9)19-3/h5-7,18H,4H2,1-3H3.
What are the key properties of (2-ethyl-8-fluoro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate?
(2-ethyl-8-fluoro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate has a molecular weight of 278.28 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-8-fluoro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate is sourced from PubChem (CID 19872689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).