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

C32H32FNO6 — CID 126703215

IUPAC3-[(3S)-6-[[(1R)-4-[2-cyano-4-(3-hydroxy-3-methylbutyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
SMILESCC(C)(O)CCc1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CCC(=O)O)c(C#N)c1
InChIInChI=1S/C32H32FNO6/c1-32(2,37)14-13-19-3-9-26(21(15-19)17-34)40-27-11-8-25(33)31-24(27)7-10-28(31)39-22-5-6-23-20(4-12-30(35)36)18-38-29(23)16-22/h3,5-6,8-9,11,15-16,20,28,37H,4,7,10,12-14,18H2,1-2H3,(H,35,36)/t20-,28-/m1/s1
InChIKeyICDUTMLTELEARY-PIIWDFAUSA-N
MW545.61 g/mol
LogP6.60
Rot. Bonds10

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

3-[(3S)-6-[[(1R)-4-[2-cyano-4-(3-hydroxy-3-methylbutyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid (PubChem CID 126703215) has the molecular formula C32H32FNO6 and a molecular weight of 545.61 g/mol. Its IUPAC name is 3-[(3S)-6-[[(1R)-4-[2-cyano-4-(3-hydroxy-3-methylbutyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-6-[[(1R)-4-[2-cyano-4-(3-hydroxy-3-methylbutyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
PubChem CID126703215
Molecular FormulaC32H32FNO6
Molecular Weight545.61 g/mol
Exact Mass545.22
IUPAC Name3-[(3S)-6-[[(1R)-4-[2-cyano-4-(3-hydroxy-3-methylbutyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
SMILESCC(C)(O)CCc1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CCC(=O)O)c(C#N)c1
InChIInChI=1S/C32H32FNO6/c1-32(2,37)14-13-19-3-9-26(21(15-19)17-34)40-27-11-8-25(33)31-24(27)7-10-28(31)39-22-5-6-23-20(4-12-30(35)36)18-38-29(23)16-22/h3,5-6,8-9,11,15-16,20,28,37H,4,7,10,12-14,18H2,1-2H3,(H,35,36)/t20-,28-/m1/s1
InChIKeyICDUTMLTELEARY-PIIWDFAUSA-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 3-[(3S)-6-[[(1R)-4-[2-cyano-4-(3-hydroxy-3-methylbutyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-6-[[(1R)-4-[2-cyano-4-(3-hydroxy-3-methylbutyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-6-[[(1R)-4-[2-cyano-4-(3-hydroxy-3-methylbutyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid (CID 126703215) is 3-[(3S)-6-[[(1R)-4-[2-cyano-4-(3-hydroxy-3-methylbutyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-6-[[(1R)-4-[2-cyano-4-(3-hydroxy-3-methylbutyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-6-[[(1R)-4-[2-cyano-4-(3-hydroxy-3-methylbutyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid is CC(C)(O)CCc1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CCC(=O)O)c(C#N)c1.
What is the InChIKey of 3-[(3S)-6-[[(1R)-4-[2-cyano-4-(3-hydroxy-3-methylbutyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The InChIKey is ICDUTMLTELEARY-PIIWDFAUSA-N. The full InChI is InChI=1S/C32H32FNO6/c1-32(2,37)14-13-19-3-9-26(21(15-19)17-34)40-27-11-8-25(33)31-24(27)7-10-28(31)39-22-5-6-23-20(4-12-30(35)36)18-38-29(23)16-22/h3,5-6,8-9,11,15-16,20,28,37H,4,7,10,12-14,18H2,1-2H3,(H,35,36)/t20-,28-/m1/s1.
What are the key properties of 3-[(3S)-6-[[(1R)-4-[2-cyano-4-(3-hydroxy-3-methylbutyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
3-[(3S)-6-[[(1R)-4-[2-cyano-4-(3-hydroxy-3-methylbutyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic 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 3-[(3S)-6-[[(1R)-4-[2-cyano-4-(3-hydroxy-3-methylbutyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid is sourced from PubChem (CID 126703215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).