(5-chloro-3-pyridinyl) 4-ethoxy-2-fluorobenzoate

C14H11ClFNO3 — CID 177378872

IUPAC(5-chloro-3-pyridinyl) 4-ethoxy-2-fluorobenzoate
SMILESCCOc1ccc(C(=O)Oc2cncc(Cl)c2)c(F)c1
InChIInChI=1S/C14H11ClFNO3/c1-2-19-10-3-4-12(13(16)6-10)14(18)20-11-5-9(15)7-17-8-11/h3-8H,2H2,1H3
InChIKeyYZLWOCVNTNMLKO-UHFFFAOYSA-N
MW295.70 g/mol
LogP3.49
Rot. Bonds4

About (5-chloro-3-pyridinyl) 4-ethoxy-2-fluorobenzoate

(5-chloro-3-pyridinyl) 4-ethoxy-2-fluorobenzoate (PubChem CID 177378872) has the molecular formula C14H11ClFNO3 and a molecular weight of 295.70 g/mol. Its IUPAC name is (5-chloro-3-pyridinyl) 4-ethoxy-2-fluorobenzoate.

Molecular Properties

Compound Name(5-chloro-3-pyridinyl) 4-ethoxy-2-fluorobenzoate
PubChem CID177378872
Molecular FormulaC14H11ClFNO3
Molecular Weight295.70 g/mol
Exact Mass295.04
IUPAC Name(5-chloro-3-pyridinyl) 4-ethoxy-2-fluorobenzoate
SMILESCCOc1ccc(C(=O)Oc2cncc(Cl)c2)c(F)c1
InChIInChI=1S/C14H11ClFNO3/c1-2-19-10-3-4-12(13(16)6-10)14(18)20-11-5-9(15)7-17-8-11/h3-8H,2H2,1H3
InChIKeyYZLWOCVNTNMLKO-UHFFFAOYSA-N
XLogP3.49
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.70
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-pyridinyl) 4-ethoxy-2-fluorobenzoate?
The IUPAC name of (5-chloro-3-pyridinyl) 4-ethoxy-2-fluorobenzoate (CID 177378872) is (5-chloro-3-pyridinyl) 4-ethoxy-2-fluorobenzoate.
What is the SMILES notation for (5-chloro-3-pyridinyl) 4-ethoxy-2-fluorobenzoate?
The canonical SMILES for (5-chloro-3-pyridinyl) 4-ethoxy-2-fluorobenzoate is CCOc1ccc(C(=O)Oc2cncc(Cl)c2)c(F)c1.
What is the InChIKey of (5-chloro-3-pyridinyl) 4-ethoxy-2-fluorobenzoate?
The InChIKey is YZLWOCVNTNMLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO3/c1-2-19-10-3-4-12(13(16)6-10)14(18)20-11-5-9(15)7-17-8-11/h3-8H,2H2,1H3.
What are the key properties of (5-chloro-3-pyridinyl) 4-ethoxy-2-fluorobenzoate?
(5-chloro-3-pyridinyl) 4-ethoxy-2-fluorobenzoate has a molecular weight of 295.70 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-pyridinyl) 4-ethoxy-2-fluorobenzoate is sourced from PubChem (CID 177378872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).