2-[6-[[5-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C21H19F3O4 — CID 77436762

IUPAC2-[6-[[5-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1ccc2c(c1C(F)(F)F)CCC2Oc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C21H19F3O4/c1-11-2-4-15-16(20(11)21(22,23)24)6-7-17(15)28-13-3-5-14-12(8-19(25)26)10-27-18(14)9-13/h2-5,9,12,17H,6-8,10H2,1H3,(H,25,26)
InChIKeyQBKNQBRCPAGBSH-UHFFFAOYSA-N
MW392.37 g/mol
LogP5.03
Rot. Bonds4

About 2-[6-[[5-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[5-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 77436762) has the molecular formula C21H19F3O4 and a molecular weight of 392.37 g/mol. Its IUPAC name is 2-[6-[[5-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[5-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID77436762
Molecular FormulaC21H19F3O4
Molecular Weight392.37 g/mol
Exact Mass392.12
IUPAC Name2-[6-[[5-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1ccc2c(c1C(F)(F)F)CCC2Oc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C21H19F3O4/c1-11-2-4-15-16(20(11)21(22,23)24)6-7-17(15)28-13-3-5-14-12(8-19(25)26)10-27-18(14)9-13/h2-5,9,12,17H,6-8,10H2,1H3,(H,25,26)
InChIKeyQBKNQBRCPAGBSH-UHFFFAOYSA-N
XLogP5.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.37
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[5-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 77436762) is 2-[6-[[5-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[5-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[5-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1ccc2c(c1C(F)(F)F)CCC2Oc1ccc2c(c1)OCC2CC(=O)O.
What is the InChIKey of 2-[6-[[5-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is QBKNQBRCPAGBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O4/c1-11-2-4-15-16(20(11)21(22,23)24)6-7-17(15)28-13-3-5-14-12(8-19(25)26)10-27-18(14)9-13/h2-5,9,12,17H,6-8,10H2,1H3,(H,25,26).
What are the key properties of 2-[6-[[5-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[5-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 392.37 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 77436762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).