3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(furan-2-ylmethoxy)phenyl]propan-1-ol

C20H17ClF3NO4 — CID 68552262

IUPAC3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(furan-2-ylmethoxy)phenyl]propan-1-ol
SMILESOCCCc1ccc(OCc2ccco2)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H17ClF3NO4/c21-17-9-14(20(22,23)24)11-25-19(17)29-18-10-15(6-5-13(18)3-1-7-26)28-12-16-4-2-8-27-16/h2,4-6,8-11,26H,1,3,7,12H2
InChIKeyGVOPVIBDCKTQFQ-UHFFFAOYSA-N
MW427.81 g/mol
LogP5.64
Rot. Bonds8

About 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(furan-2-ylmethoxy)phenyl]propan-1-ol

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(furan-2-ylmethoxy)phenyl]propan-1-ol (PubChem CID 68552262) has the molecular formula C20H17ClF3NO4 and a molecular weight of 427.81 g/mol. Its IUPAC name is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(furan-2-ylmethoxy)phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(furan-2-ylmethoxy)phenyl]propan-1-ol
PubChem CID68552262
Molecular FormulaC20H17ClF3NO4
Molecular Weight427.81 g/mol
Exact Mass427.08
IUPAC Name3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(furan-2-ylmethoxy)phenyl]propan-1-ol
SMILESOCCCc1ccc(OCc2ccco2)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H17ClF3NO4/c21-17-9-14(20(22,23)24)11-25-19(17)29-18-10-15(6-5-13(18)3-1-7-26)28-12-16-4-2-8-27-16/h2,4-6,8-11,26H,1,3,7,12H2
InChIKeyGVOPVIBDCKTQFQ-UHFFFAOYSA-N
XLogP5.64
TPSA64.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.81
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(furan-2-ylmethoxy)phenyl]propan-1-ol?
The IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(furan-2-ylmethoxy)phenyl]propan-1-ol (CID 68552262) is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(furan-2-ylmethoxy)phenyl]propan-1-ol.
What is the SMILES notation for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(furan-2-ylmethoxy)phenyl]propan-1-ol?
The canonical SMILES for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(furan-2-ylmethoxy)phenyl]propan-1-ol is OCCCc1ccc(OCc2ccco2)cc1Oc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(furan-2-ylmethoxy)phenyl]propan-1-ol?
The InChIKey is GVOPVIBDCKTQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3NO4/c21-17-9-14(20(22,23)24)11-25-19(17)29-18-10-15(6-5-13(18)3-1-7-26)28-12-16-4-2-8-27-16/h2,4-6,8-11,26H,1,3,7,12H2.
What are the key properties of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(furan-2-ylmethoxy)phenyl]propan-1-ol?
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(furan-2-ylmethoxy)phenyl]propan-1-ol has a molecular weight of 427.81 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(furan-2-ylmethoxy)phenyl]propan-1-ol is sourced from PubChem (CID 68552262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).