methyl 4-(pyridin-3-yloxymethyl)-2-[2-(trifluoromethyl)phenyl]benzoate

C21H16F3NO3 — CID 10810240

IUPACmethyl 4-(pyridin-3-yloxymethyl)-2-[2-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C21H16F3NO3/c1-27-20(26)17-9-8-14(13-28-15-5-4-10-25-12-15)11-18(17)16-6-2-3-7-19(16)21(22,23)24/h2-12H,13H2,1H3
InChIKeyXRNDEDMGNAXVGA-UHFFFAOYSA-N
MW387.36 g/mol
LogP5.13
Rot. Bonds5

About methyl 4-(pyridin-3-yloxymethyl)-2-[2-(trifluoromethyl)phenyl]benzoate

methyl 4-(pyridin-3-yloxymethyl)-2-[2-(trifluoromethyl)phenyl]benzoate (PubChem CID 10810240) has the molecular formula C21H16F3NO3 and a molecular weight of 387.36 g/mol. Its IUPAC name is methyl 4-(pyridin-3-yloxymethyl)-2-[2-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-(pyridin-3-yloxymethyl)-2-[2-(trifluoromethyl)phenyl]benzoate
PubChem CID10810240
Molecular FormulaC21H16F3NO3
Molecular Weight387.36 g/mol
Exact Mass387.11
IUPAC Namemethyl 4-(pyridin-3-yloxymethyl)-2-[2-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C21H16F3NO3/c1-27-20(26)17-9-8-14(13-28-15-5-4-10-25-12-15)11-18(17)16-6-2-3-7-19(16)21(22,23)24/h2-12H,13H2,1H3
InChIKeyXRNDEDMGNAXVGA-UHFFFAOYSA-N
XLogP5.13
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.36
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(pyridin-3-yloxymethyl)-2-[2-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 4-(pyridin-3-yloxymethyl)-2-[2-(trifluoromethyl)phenyl]benzoate (CID 10810240) is methyl 4-(pyridin-3-yloxymethyl)-2-[2-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-(pyridin-3-yloxymethyl)-2-[2-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 4-(pyridin-3-yloxymethyl)-2-[2-(trifluoromethyl)phenyl]benzoate is COC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 4-(pyridin-3-yloxymethyl)-2-[2-(trifluoromethyl)phenyl]benzoate?
The InChIKey is XRNDEDMGNAXVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO3/c1-27-20(26)17-9-8-14(13-28-15-5-4-10-25-12-15)11-18(17)16-6-2-3-7-19(16)21(22,23)24/h2-12H,13H2,1H3.
What are the key properties of methyl 4-(pyridin-3-yloxymethyl)-2-[2-(trifluoromethyl)phenyl]benzoate?
methyl 4-(pyridin-3-yloxymethyl)-2-[2-(trifluoromethyl)phenyl]benzoate has a molecular weight of 387.36 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(pyridin-3-yloxymethyl)-2-[2-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 10810240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).