methyl 4-propoxy-3-[5-(trifluoromethyl)-3-pyridinyl]benzoate

C17H16F3NO3 — CID 156718376

IUPACmethyl 4-propoxy-3-[5-(trifluoromethyl)-3-pyridinyl]benzoate
SMILESCCCOc1ccc(C(=O)OC)cc1-c1cncc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3NO3/c1-3-6-24-15-5-4-11(16(22)23-2)8-14(15)12-7-13(10-21-9-12)17(18,19)20/h4-5,7-10H,3,6H2,1-2H3
InChIKeyZLWHKPKEPWOFMT-UHFFFAOYSA-N
MW339.31 g/mol
LogP4.34
Rot. Bonds5

About methyl 4-propoxy-3-[5-(trifluoromethyl)-3-pyridinyl]benzoate

methyl 4-propoxy-3-[5-(trifluoromethyl)-3-pyridinyl]benzoate (PubChem CID 156718376) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is methyl 4-propoxy-3-[5-(trifluoromethyl)-3-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-propoxy-3-[5-(trifluoromethyl)-3-pyridinyl]benzoate
PubChem CID156718376
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Namemethyl 4-propoxy-3-[5-(trifluoromethyl)-3-pyridinyl]benzoate
SMILESCCCOc1ccc(C(=O)OC)cc1-c1cncc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3NO3/c1-3-6-24-15-5-4-11(16(22)23-2)8-14(15)12-7-13(10-21-9-12)17(18,19)20/h4-5,7-10H,3,6H2,1-2H3
InChIKeyZLWHKPKEPWOFMT-UHFFFAOYSA-N
XLogP4.34
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-propoxy-3-[5-(trifluoromethyl)-3-pyridinyl]benzoate?
The IUPAC name of methyl 4-propoxy-3-[5-(trifluoromethyl)-3-pyridinyl]benzoate (CID 156718376) is methyl 4-propoxy-3-[5-(trifluoromethyl)-3-pyridinyl]benzoate.
What is the SMILES notation for methyl 4-propoxy-3-[5-(trifluoromethyl)-3-pyridinyl]benzoate?
The canonical SMILES for methyl 4-propoxy-3-[5-(trifluoromethyl)-3-pyridinyl]benzoate is CCCOc1ccc(C(=O)OC)cc1-c1cncc(C(F)(F)F)c1.
What is the InChIKey of methyl 4-propoxy-3-[5-(trifluoromethyl)-3-pyridinyl]benzoate?
The InChIKey is ZLWHKPKEPWOFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3/c1-3-6-24-15-5-4-11(16(22)23-2)8-14(15)12-7-13(10-21-9-12)17(18,19)20/h4-5,7-10H,3,6H2,1-2H3.
What are the key properties of methyl 4-propoxy-3-[5-(trifluoromethyl)-3-pyridinyl]benzoate?
methyl 4-propoxy-3-[5-(trifluoromethyl)-3-pyridinyl]benzoate has a molecular weight of 339.31 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-propoxy-3-[5-(trifluoromethyl)-3-pyridinyl]benzoate is sourced from PubChem (CID 156718376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).