2-[6-[[4-(1,1-difluoro-2-methoxy-2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C24H26F2O5 — CID 77436824

IUPAC2-[6-[[4-(1,1-difluoro-2-methoxy-2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCOC(C)(C)C(F)(F)c1cccc2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C24H26F2O5/c1-23(2,29-3)24(25,26)19-6-4-5-18-17(19)9-10-20(18)31-15-7-8-16-14(11-22(27)28)13-30-21(16)12-15/h4-8,12,14,20H,9-11,13H2,1-3H3,(H,27,28)
InChIKeyJRCFZQAFOLSGPC-UHFFFAOYSA-N
MW432.46 g/mol
LogP5.22
Rot. Bonds7

About 2-[6-[[4-(1,1-difluoro-2-methoxy-2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[4-(1,1-difluoro-2-methoxy-2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 77436824) has the molecular formula C24H26F2O5 and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-[6-[[4-(1,1-difluoro-2-methoxy-2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-(1,1-difluoro-2-methoxy-2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID77436824
Molecular FormulaC24H26F2O5
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC Name2-[6-[[4-(1,1-difluoro-2-methoxy-2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCOC(C)(C)C(F)(F)c1cccc2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C24H26F2O5/c1-23(2,29-3)24(25,26)19-6-4-5-18-17(19)9-10-20(18)31-15-7-8-16-14(11-22(27)28)13-30-21(16)12-15/h4-8,12,14,20H,9-11,13H2,1-3H3,(H,27,28)
InChIKeyJRCFZQAFOLSGPC-UHFFFAOYSA-N
XLogP5.22
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.46
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[6-[[4-(1,1-difluoro-2-methoxy-2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(1,1-difluoro-2-methoxy-2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[4-(1,1-difluoro-2-methoxy-2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 77436824) is 2-[6-[[4-(1,1-difluoro-2-methoxy-2-methylpropyl)-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-[[4-(1,1-difluoro-2-methoxy-2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[4-(1,1-difluoro-2-methoxy-2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is COC(C)(C)C(F)(F)c1cccc2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)O.
What is the InChIKey of 2-[6-[[4-(1,1-difluoro-2-methoxy-2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is JRCFZQAFOLSGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2O5/c1-23(2,29-3)24(25,26)19-6-4-5-18-17(19)9-10-20(18)31-15-7-8-16-14(11-22(27)28)13-30-21(16)12-15/h4-8,12,14,20H,9-11,13H2,1-3H3,(H,27,28).
What are the key properties of 2-[6-[[4-(1,1-difluoro-2-methoxy-2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[4-(1,1-difluoro-2-methoxy-2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 432.46 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-(1,1-difluoro-2-methoxy-2-methylpropyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 77436824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).