5-ethenyl-4-ethyl-6-fluoronaphthalene-1,2,3-triol

C14H13FO3 — CID 176951514

IUPAC5-ethenyl-4-ethyl-6-fluoronaphthalene-1,2,3-triol
SMILESC=Cc1c(F)ccc2c(O)c(O)c(O)c(CC)c12
InChIInChI=1S/C14H13FO3/c1-3-7-10(15)6-5-9-11(7)8(4-2)12(16)14(18)13(9)17/h3,5-6,16-18H,1,4H2,2H3
InChIKeyQIZIKAKDQGZKJE-UHFFFAOYSA-N
MW248.25 g/mol
LogP3.30
Rot. Bonds2

About 5-ethenyl-4-ethyl-6-fluoronaphthalene-1,2,3-triol

5-ethenyl-4-ethyl-6-fluoronaphthalene-1,2,3-triol (PubChem CID 176951514) has the molecular formula C14H13FO3 and a molecular weight of 248.25 g/mol. Its IUPAC name is 5-ethenyl-4-ethyl-6-fluoronaphthalene-1,2,3-triol.

Molecular Properties

Compound Name5-ethenyl-4-ethyl-6-fluoronaphthalene-1,2,3-triol
PubChem CID176951514
Molecular FormulaC14H13FO3
Molecular Weight248.25 g/mol
Exact Mass248.08
IUPAC Name5-ethenyl-4-ethyl-6-fluoronaphthalene-1,2,3-triol
SMILESC=Cc1c(F)ccc2c(O)c(O)c(O)c(CC)c12
InChIInChI=1S/C14H13FO3/c1-3-7-10(15)6-5-9-11(7)8(4-2)12(16)14(18)13(9)17/h3,5-6,16-18H,1,4H2,2H3
InChIKeyQIZIKAKDQGZKJE-UHFFFAOYSA-N
XLogP3.30
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-4-ethyl-6-fluoronaphthalene-1,2,3-triol?
The IUPAC name of 5-ethenyl-4-ethyl-6-fluoronaphthalene-1,2,3-triol (CID 176951514) is 5-ethenyl-4-ethyl-6-fluoronaphthalene-1,2,3-triol.
What is the SMILES notation for 5-ethenyl-4-ethyl-6-fluoronaphthalene-1,2,3-triol?
The canonical SMILES for 5-ethenyl-4-ethyl-6-fluoronaphthalene-1,2,3-triol is C=Cc1c(F)ccc2c(O)c(O)c(O)c(CC)c12.
What is the InChIKey of 5-ethenyl-4-ethyl-6-fluoronaphthalene-1,2,3-triol?
The InChIKey is QIZIKAKDQGZKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FO3/c1-3-7-10(15)6-5-9-11(7)8(4-2)12(16)14(18)13(9)17/h3,5-6,16-18H,1,4H2,2H3.
What are the key properties of 5-ethenyl-4-ethyl-6-fluoronaphthalene-1,2,3-triol?
5-ethenyl-4-ethyl-6-fluoronaphthalene-1,2,3-triol has a molecular weight of 248.25 g/mol, XLogP of 3.30, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-4-ethyl-6-fluoronaphthalene-1,2,3-triol is sourced from PubChem (CID 176951514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).