methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylate

C24H18F3NO3 — CID 67186156

IUPACmethyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cccc3c(C)c(Cc4cccc(C(F)(F)F)c4)oc23)c1
InChIInChI=1S/C24H18F3NO3/c1-14-18-7-4-8-19(20-13-16(9-10-28-20)23(29)30-2)22(18)31-21(14)12-15-5-3-6-17(11-15)24(25,26)27/h3-11,13H,12H2,1-2H3
InChIKeyDRTIBYLBNVQGHS-UHFFFAOYSA-N
MW425.41 g/mol
LogP6.20
Rot. Bonds4

About methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylate

methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylate (PubChem CID 67186156) has the molecular formula C24H18F3NO3 and a molecular weight of 425.41 g/mol. Its IUPAC name is methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylate
PubChem CID67186156
Molecular FormulaC24H18F3NO3
Molecular Weight425.41 g/mol
Exact Mass425.12
IUPAC Namemethyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cccc3c(C)c(Cc4cccc(C(F)(F)F)c4)oc23)c1
InChIInChI=1S/C24H18F3NO3/c1-14-18-7-4-8-19(20-13-16(9-10-28-20)23(29)30-2)22(18)31-21(14)12-15-5-3-6-17(11-15)24(25,26)27/h3-11,13H,12H2,1-2H3
InChIKeyDRTIBYLBNVQGHS-UHFFFAOYSA-N
XLogP6.20
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylate (CID 67186156) is methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylate is COC(=O)c1ccnc(-c2cccc3c(C)c(Cc4cccc(C(F)(F)F)c4)oc23)c1.
What is the InChIKey of methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylate?
The InChIKey is DRTIBYLBNVQGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO3/c1-14-18-7-4-8-19(20-13-16(9-10-28-20)23(29)30-2)22(18)31-21(14)12-15-5-3-6-17(11-15)24(25,26)27/h3-11,13H,12H2,1-2H3.
What are the key properties of methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylate?
methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylate has a molecular weight of 425.41 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-7-yl]pyridine-4-carboxylate is sourced from PubChem (CID 67186156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).