3-[3-methyl-2-[[3-(1,1,2-trifluoroethyl)phenyl]methyl]-1-benzofuran-7-yl]benzoic acid

C25H19F3O3 — CID 67188674

IUPAC3-[3-methyl-2-[[3-(1,1,2-trifluoroethyl)phenyl]methyl]-1-benzofuran-7-yl]benzoic acid
SMILESCc1c(Cc2cccc(C(F)(F)CF)c2)oc2c(-c3cccc(C(=O)O)c3)cccc12
InChIInChI=1S/C25H19F3O3/c1-15-20-9-4-10-21(17-6-3-7-18(13-17)24(29)30)23(20)31-22(15)12-16-5-2-8-19(11-16)25(27,28)14-26/h2-11,13H,12,14H2,1H3,(H,29,30)
InChIKeyRHCVZJJMPCOZPY-UHFFFAOYSA-N
MW424.42 g/mol
LogP6.76
Rot. Bonds6

About 3-[3-methyl-2-[[3-(1,1,2-trifluoroethyl)phenyl]methyl]-1-benzofuran-7-yl]benzoic acid

3-[3-methyl-2-[[3-(1,1,2-trifluoroethyl)phenyl]methyl]-1-benzofuran-7-yl]benzoic acid (PubChem CID 67188674) has the molecular formula C25H19F3O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is 3-[3-methyl-2-[[3-(1,1,2-trifluoroethyl)phenyl]methyl]-1-benzofuran-7-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-methyl-2-[[3-(1,1,2-trifluoroethyl)phenyl]methyl]-1-benzofuran-7-yl]benzoic acid
PubChem CID67188674
Molecular FormulaC25H19F3O3
Molecular Weight424.42 g/mol
Exact Mass424.13
IUPAC Name3-[3-methyl-2-[[3-(1,1,2-trifluoroethyl)phenyl]methyl]-1-benzofuran-7-yl]benzoic acid
SMILESCc1c(Cc2cccc(C(F)(F)CF)c2)oc2c(-c3cccc(C(=O)O)c3)cccc12
InChIInChI=1S/C25H19F3O3/c1-15-20-9-4-10-21(17-6-3-7-18(13-17)24(29)30)23(20)31-22(15)12-16-5-2-8-19(11-16)25(27,28)14-26/h2-11,13H,12,14H2,1H3,(H,29,30)
InChIKeyRHCVZJJMPCOZPY-UHFFFAOYSA-N
XLogP6.76
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.42
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-2-[[3-(1,1,2-trifluoroethyl)phenyl]methyl]-1-benzofuran-7-yl]benzoic acid?
The IUPAC name of 3-[3-methyl-2-[[3-(1,1,2-trifluoroethyl)phenyl]methyl]-1-benzofuran-7-yl]benzoic acid (CID 67188674) is 3-[3-methyl-2-[[3-(1,1,2-trifluoroethyl)phenyl]methyl]-1-benzofuran-7-yl]benzoic acid.
What is the SMILES notation for 3-[3-methyl-2-[[3-(1,1,2-trifluoroethyl)phenyl]methyl]-1-benzofuran-7-yl]benzoic acid?
The canonical SMILES for 3-[3-methyl-2-[[3-(1,1,2-trifluoroethyl)phenyl]methyl]-1-benzofuran-7-yl]benzoic acid is Cc1c(Cc2cccc(C(F)(F)CF)c2)oc2c(-c3cccc(C(=O)O)c3)cccc12.
What is the InChIKey of 3-[3-methyl-2-[[3-(1,1,2-trifluoroethyl)phenyl]methyl]-1-benzofuran-7-yl]benzoic acid?
The InChIKey is RHCVZJJMPCOZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3O3/c1-15-20-9-4-10-21(17-6-3-7-18(13-17)24(29)30)23(20)31-22(15)12-16-5-2-8-19(11-16)25(27,28)14-26/h2-11,13H,12,14H2,1H3,(H,29,30).
What are the key properties of 3-[3-methyl-2-[[3-(1,1,2-trifluoroethyl)phenyl]methyl]-1-benzofuran-7-yl]benzoic acid?
3-[3-methyl-2-[[3-(1,1,2-trifluoroethyl)phenyl]methyl]-1-benzofuran-7-yl]benzoic acid has a molecular weight of 424.42 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-2-[[3-(1,1,2-trifluoroethyl)phenyl]methyl]-1-benzofuran-7-yl]benzoic acid is sourced from PubChem (CID 67188674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).