ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate

C24H18F3NO3 — CID 67190528

IUPACethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2nccc3cc(Cc4cccc(C(F)(F)F)c4)oc23)c1
InChIInChI=1S/C24H18F3NO3/c1-2-30-23(29)18-7-4-6-16(13-18)21-22-17(9-10-28-21)14-20(31-22)12-15-5-3-8-19(11-15)24(25,26)27/h3-11,13-14H,2,12H2,1H3
InChIKeyMEJZSSKJKAFWRJ-UHFFFAOYSA-N
MW425.41 g/mol
LogP6.28
Rot. Bonds5

About ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate

ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate (PubChem CID 67190528) has the molecular formula C24H18F3NO3 and a molecular weight of 425.41 g/mol. Its IUPAC name is ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate
PubChem CID67190528
Molecular FormulaC24H18F3NO3
Molecular Weight425.41 g/mol
Exact Mass425.12
IUPAC Nameethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2nccc3cc(Cc4cccc(C(F)(F)F)c4)oc23)c1
InChIInChI=1S/C24H18F3NO3/c1-2-30-23(29)18-7-4-6-16(13-18)21-22-17(9-10-28-21)14-20(31-22)12-15-5-3-8-19(11-15)24(25,26)27/h3-11,13-14H,2,12H2,1H3
InChIKeyMEJZSSKJKAFWRJ-UHFFFAOYSA-N
XLogP6.28
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 11269886
CID 16737509
CID 16737509
CID 21942492
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CID 24800000
CID 24800000
CID 24800519
CID 24800519
CID 71212127
CID 71212127
CID 71212562
CID 71212562
CID 90306832
CID 90306832

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate?
The IUPAC name of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate (CID 67190528) is ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate?
The canonical SMILES for ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate is CCOC(=O)c1cccc(-c2nccc3cc(Cc4cccc(C(F)(F)F)c4)oc23)c1.
What is the InChIKey of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate?
The InChIKey is MEJZSSKJKAFWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO3/c1-2-30-23(29)18-7-4-6-16(13-18)21-22-17(9-10-28-21)14-20(31-22)12-15-5-3-8-19(11-15)24(25,26)27/h3-11,13-14H,2,12H2,1H3.
What are the key properties of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate?
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate has a molecular weight of 425.41 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate is sourced from PubChem (CID 67190528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).