(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl) 2,2-dimethylpropanoate

C15H14ClFO3 — CID 164534475

IUPAC(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc(O)cc2ccc(F)c(Cl)c12
InChIInChI=1S/C15H14ClFO3/c1-15(2,3)14(19)20-11-7-9(18)6-8-4-5-10(17)13(16)12(8)11/h4-7,18H,1-3H3
InChIKeyTUGDZLMWFUUMBN-UHFFFAOYSA-N
MW296.73 g/mol
LogP4.29
Rot. Bonds1

About (8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl) 2,2-dimethylpropanoate

(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl) 2,2-dimethylpropanoate (PubChem CID 164534475) has the molecular formula C15H14ClFO3 and a molecular weight of 296.73 g/mol. Its IUPAC name is (8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl) 2,2-dimethylpropanoate
PubChem CID164534475
Molecular FormulaC15H14ClFO3
Molecular Weight296.73 g/mol
Exact Mass296.06
IUPAC Name(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc(O)cc2ccc(F)c(Cl)c12
InChIInChI=1S/C15H14ClFO3/c1-15(2,3)14(19)20-11-7-9(18)6-8-4-5-10(17)13(16)12(8)11/h4-7,18H,1-3H3
InChIKeyTUGDZLMWFUUMBN-UHFFFAOYSA-N
XLogP4.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 54.29
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 (8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl) 2,2-dimethylpropanoate?
The IUPAC name of (8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl) 2,2-dimethylpropanoate (CID 164534475) is (8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1cc(O)cc2ccc(F)c(Cl)c12.
What is the InChIKey of (8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl) 2,2-dimethylpropanoate?
The InChIKey is TUGDZLMWFUUMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFO3/c1-15(2,3)14(19)20-11-7-9(18)6-8-4-5-10(17)13(16)12(8)11/h4-7,18H,1-3H3.
What are the key properties of (8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl) 2,2-dimethylpropanoate?
(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl) 2,2-dimethylpropanoate has a molecular weight of 296.73 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 164534475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).