2-[6-[[7-fluoro-4-[4-(3-methylpyrazol-1-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C30H24F4N2O4 — CID 123761581

IUPAC2-[6-[[7-fluoro-4-[4-(3-methylpyrazol-1-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1ccn(-c2ccc(-c3c(C(F)(F)F)cc(F)c4c3CCC4Oc3ccc4c(c3)OCC4CC(=O)O)cc2)n1
InChIInChI=1S/C30H24F4N2O4/c1-16-10-11-36(35-16)19-4-2-17(3-5-19)28-22-8-9-25(29(22)24(31)14-23(28)30(32,33)34)40-20-6-7-21-18(12-27(37)38)15-39-26(21)13-20/h2-7,10-11,13-14,18,25H,8-9,12,15H2,1H3,(H,37,38)
InChIKeyKEJAAYAPBFFGSJ-UHFFFAOYSA-N
MW552.52 g/mol
LogP7.02
Rot. Bonds6

About 2-[6-[[7-fluoro-4-[4-(3-methylpyrazol-1-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[7-fluoro-4-[4-(3-methylpyrazol-1-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 123761581) has the molecular formula C30H24F4N2O4 and a molecular weight of 552.52 g/mol. Its IUPAC name is 2-[6-[[7-fluoro-4-[4-(3-methylpyrazol-1-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[7-fluoro-4-[4-(3-methylpyrazol-1-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID123761581
Molecular FormulaC30H24F4N2O4
Molecular Weight552.52 g/mol
Exact Mass552.17
IUPAC Name2-[6-[[7-fluoro-4-[4-(3-methylpyrazol-1-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1ccn(-c2ccc(-c3c(C(F)(F)F)cc(F)c4c3CCC4Oc3ccc4c(c3)OCC4CC(=O)O)cc2)n1
InChIInChI=1S/C30H24F4N2O4/c1-16-10-11-36(35-16)19-4-2-17(3-5-19)28-22-8-9-25(29(22)24(31)14-23(28)30(32,33)34)40-20-6-7-21-18(12-27(37)38)15-39-26(21)13-20/h2-7,10-11,13-14,18,25H,8-9,12,15H2,1H3,(H,37,38)
InChIKeyKEJAAYAPBFFGSJ-UHFFFAOYSA-N
XLogP7.02
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.52
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[6-[[7-fluoro-4-[4-(3-methylpyrazol-1-yl)phenyl]-5-(trifluoromethyl)-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-[[7-fluoro-4-[4-(3-methylpyrazol-1-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[7-fluoro-4-[4-(3-methylpyrazol-1-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 123761581) is 2-[6-[[7-fluoro-4-[4-(3-methylpyrazol-1-yl)phenyl]-5-(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-[[7-fluoro-4-[4-(3-methylpyrazol-1-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[7-fluoro-4-[4-(3-methylpyrazol-1-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1ccn(-c2ccc(-c3c(C(F)(F)F)cc(F)c4c3CCC4Oc3ccc4c(c3)OCC4CC(=O)O)cc2)n1.
What is the InChIKey of 2-[6-[[7-fluoro-4-[4-(3-methylpyrazol-1-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is KEJAAYAPBFFGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F4N2O4/c1-16-10-11-36(35-16)19-4-2-17(3-5-19)28-22-8-9-25(29(22)24(31)14-23(28)30(32,33)34)40-20-6-7-21-18(12-27(37)38)15-39-26(21)13-20/h2-7,10-11,13-14,18,25H,8-9,12,15H2,1H3,(H,37,38).
What are the key properties of 2-[6-[[7-fluoro-4-[4-(3-methylpyrazol-1-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[7-fluoro-4-[4-(3-methylpyrazol-1-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 552.52 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[7-fluoro-4-[4-(3-methylpyrazol-1-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 123761581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).