4-[1-(5-ethoxy-2-pyridinyl)propoxy]-3-(trifluoromethyl)benzoic acid

C18H18F3NO4 — CID 165416601

IUPAC4-[1-(5-ethoxy-2-pyridinyl)propoxy]-3-(trifluoromethyl)benzoic acid
SMILESCCOc1ccc(C(CC)Oc2ccc(C(=O)O)cc2C(F)(F)F)nc1
InChIInChI=1S/C18H18F3NO4/c1-3-15(14-7-6-12(10-22-14)25-4-2)26-16-8-5-11(17(23)24)9-13(16)18(19,20)21/h5-10,15H,3-4H2,1-2H3,(H,23,24)
InChIKeyTZFQSEDXJYUYTP-UHFFFAOYSA-N
MW369.34 g/mol
LogP4.73
Rot. Bonds7

About 4-[1-(5-ethoxy-2-pyridinyl)propoxy]-3-(trifluoromethyl)benzoic acid

4-[1-(5-ethoxy-2-pyridinyl)propoxy]-3-(trifluoromethyl)benzoic acid (PubChem CID 165416601) has the molecular formula C18H18F3NO4 and a molecular weight of 369.34 g/mol. Its IUPAC name is 4-[1-(5-ethoxy-2-pyridinyl)propoxy]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[1-(5-ethoxy-2-pyridinyl)propoxy]-3-(trifluoromethyl)benzoic acid
PubChem CID165416601
Molecular FormulaC18H18F3NO4
Molecular Weight369.34 g/mol
Exact Mass369.12
IUPAC Name4-[1-(5-ethoxy-2-pyridinyl)propoxy]-3-(trifluoromethyl)benzoic acid
SMILESCCOc1ccc(C(CC)Oc2ccc(C(=O)O)cc2C(F)(F)F)nc1
InChIInChI=1S/C18H18F3NO4/c1-3-15(14-7-6-12(10-22-14)25-4-2)26-16-8-5-11(17(23)24)9-13(16)18(19,20)21/h5-10,15H,3-4H2,1-2H3,(H,23,24)
InChIKeyTZFQSEDXJYUYTP-UHFFFAOYSA-N
XLogP4.73
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-ethoxy-2-pyridinyl)propoxy]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[1-(5-ethoxy-2-pyridinyl)propoxy]-3-(trifluoromethyl)benzoic acid (CID 165416601) is 4-[1-(5-ethoxy-2-pyridinyl)propoxy]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[1-(5-ethoxy-2-pyridinyl)propoxy]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[1-(5-ethoxy-2-pyridinyl)propoxy]-3-(trifluoromethyl)benzoic acid is CCOc1ccc(C(CC)Oc2ccc(C(=O)O)cc2C(F)(F)F)nc1.
What is the InChIKey of 4-[1-(5-ethoxy-2-pyridinyl)propoxy]-3-(trifluoromethyl)benzoic acid?
The InChIKey is TZFQSEDXJYUYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4/c1-3-15(14-7-6-12(10-22-14)25-4-2)26-16-8-5-11(17(23)24)9-13(16)18(19,20)21/h5-10,15H,3-4H2,1-2H3,(H,23,24).
What are the key properties of 4-[1-(5-ethoxy-2-pyridinyl)propoxy]-3-(trifluoromethyl)benzoic acid?
4-[1-(5-ethoxy-2-pyridinyl)propoxy]-3-(trifluoromethyl)benzoic acid has a molecular weight of 369.34 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-ethoxy-2-pyridinyl)propoxy]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 165416601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).