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

C23H17F3O3 — CID 67185122

IUPAC3-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc3c2OC(Cc2cccc(C(F)(F)F)c2)C3)c1
InChIInChI=1S/C23H17F3O3/c24-23(25,26)18-8-1-4-14(10-18)11-19-13-16-6-3-9-20(21(16)29-19)15-5-2-7-17(12-15)22(27)28/h1-10,12,19H,11,13H2,(H,27,28)
InChIKeyFQVCBIGNDHZQLZ-UHFFFAOYSA-N
MW398.38 g/mol
LogP5.62
Rot. Bonds4

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

3-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoic acid (PubChem CID 67185122) has the molecular formula C23H17F3O3 and a molecular weight of 398.38 g/mol. Its IUPAC name is 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoic acid
PubChem CID67185122
Molecular FormulaC23H17F3O3
Molecular Weight398.38 g/mol
Exact Mass398.11
IUPAC Name3-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc3c2OC(Cc2cccc(C(F)(F)F)c2)C3)c1
InChIInChI=1S/C23H17F3O3/c24-23(25,26)18-8-1-4-14(10-18)11-19-13-16-6-3-9-20(21(16)29-19)15-5-2-7-17(12-15)22(27)28/h1-10,12,19H,11,13H2,(H,27,28)
InChIKeyFQVCBIGNDHZQLZ-UHFFFAOYSA-N
XLogP5.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[3-oxo-7-[3-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]methyl]benzoic acid
CID 86279711
7-[3-(aminomethyl)phenyl]-N-methyl-2,3-dihydro-1-benzofuran-2-amine;benzene-1,3-dicarboxylic acid
CID 174539418
benzyl N-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate
CID 86599100
[7-[3-(2,2,2-trifluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 69206408
3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 68949773
3-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]benzoic acid
CID 67185817
3-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoic acid
CID 68546644
3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]benzoic acid
CID 68549695
benzene-1,3-dicarboxylic acid;7-(4-fluorophenyl)-N-methyl-2,3-dihydro-1-benzofuran-2-amine
CID 174553880
3-[4-(trifluoromethyl)phenyl]benzoic acid;[3-[4-(trifluoromethyl)phenyl]phenyl]methanol
CID 162182546
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]benzoate
CID 67190183
3-[6-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]benzoic acid
CID 67185332

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoic acid?
The IUPAC name of 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoic acid (CID 67185122) is 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoic acid.
What is the SMILES notation for 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoic acid?
The canonical SMILES for 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoic acid is O=C(O)c1cccc(-c2cccc3c2OC(Cc2cccc(C(F)(F)F)c2)C3)c1.
What is the InChIKey of 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoic acid?
The InChIKey is FQVCBIGNDHZQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3O3/c24-23(25,26)18-8-1-4-14(10-18)11-19-13-16-6-3-9-20(21(16)29-19)15-5-2-7-17(12-15)22(27)28/h1-10,12,19H,11,13H2,(H,27,28).
What are the key properties of 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoic acid?
3-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoic acid has a molecular weight of 398.38 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoic acid is sourced from PubChem (CID 67185122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).