2-[6-[[(1R)-4-[2-cyano-5-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C32H32FNO6 — CID 122461577

IUPAC2-[6-[[(1R)-4-[2-cyano-5-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCC(C)(O)CCCc1ccc(C#N)c(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OCC3CC(=O)O)c1
InChIInChI=1S/C32H32FNO6/c1-32(2,37)13-3-4-19-5-6-20(17-34)28(14-19)40-26-12-10-25(33)31-24(26)9-11-27(31)39-22-7-8-23-21(15-30(35)36)18-38-29(23)16-22/h5-8,10,12,14,16,21,27,37H,3-4,9,11,13,15,18H2,1-2H3,(H,35,36)/t21?,27-/m1/s1
InChIKeyXFFJHNVZSKUCRX-IAIRZMIISA-N
MW545.61 g/mol
LogP6.60
Rot. Bonds10

About 2-[6-[[(1R)-4-[2-cyano-5-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[(1R)-4-[2-cyano-5-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 122461577) has the molecular formula C32H32FNO6 and a molecular weight of 545.61 g/mol. Its IUPAC name is 2-[6-[[(1R)-4-[2-cyano-5-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[(1R)-4-[2-cyano-5-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID122461577
Molecular FormulaC32H32FNO6
Molecular Weight545.61 g/mol
Exact Mass545.22
IUPAC Name2-[6-[[(1R)-4-[2-cyano-5-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCC(C)(O)CCCc1ccc(C#N)c(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OCC3CC(=O)O)c1
InChIInChI=1S/C32H32FNO6/c1-32(2,37)13-3-4-19-5-6-20(17-34)28(14-19)40-26-12-10-25(33)31-24(26)9-11-27(31)39-22-7-8-23-21(15-30(35)36)18-38-29(23)16-22/h5-8,10,12,14,16,21,27,37H,3-4,9,11,13,15,18H2,1-2H3,(H,35,36)/t21?,27-/m1/s1
InChIKeyXFFJHNVZSKUCRX-IAIRZMIISA-N
XLogP6.60
TPSA109.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[6-[[(1R)-4-[2-cyano-5-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-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-[[(1R)-4-[2-cyano-5-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[(1R)-4-[2-cyano-5-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 122461577) is 2-[6-[[(1R)-4-[2-cyano-5-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-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-[[(1R)-4-[2-cyano-5-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[(1R)-4-[2-cyano-5-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CC(C)(O)CCCc1ccc(C#N)c(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OCC3CC(=O)O)c1.
What is the InChIKey of 2-[6-[[(1R)-4-[2-cyano-5-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is XFFJHNVZSKUCRX-IAIRZMIISA-N. The full InChI is InChI=1S/C32H32FNO6/c1-32(2,37)13-3-4-19-5-6-20(17-34)28(14-19)40-26-12-10-25(33)31-24(26)9-11-27(31)39-22-7-8-23-21(15-30(35)36)18-38-29(23)16-22/h5-8,10,12,14,16,21,27,37H,3-4,9,11,13,15,18H2,1-2H3,(H,35,36)/t21?,27-/m1/s1.
What are the key properties of 2-[6-[[(1R)-4-[2-cyano-5-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[(1R)-4-[2-cyano-5-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 545.61 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R)-4-[2-cyano-5-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 122461577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).