2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(oxan-4-ylmethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C31H31FO6 — CID 90199665

IUPAC2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(oxan-4-ylmethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5ccc(CC6CCOCC6)cc5)ccc(F)c43)ccc21
InChIInChI=1S/C31H31FO6/c32-26-8-10-27(37-22-3-1-19(2-4-22)15-20-11-13-35-14-12-20)25-7-9-28(31(25)26)38-23-5-6-24-21(16-30(33)34)18-36-29(24)17-23/h1-6,8,10,17,20-21,28H,7,9,11-16,18H2,(H,33,34)/t21-,28-/m1/s1
InChIKeyOYFYXYRLSYNTHN-LYZGTLIUSA-N
MW518.58 g/mol
LogP6.60
Rot. Bonds8

About 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(oxan-4-ylmethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(oxan-4-ylmethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 90199665) has the molecular formula C31H31FO6 and a molecular weight of 518.58 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(oxan-4-ylmethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(oxan-4-ylmethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID90199665
Molecular FormulaC31H31FO6
Molecular Weight518.58 g/mol
Exact Mass518.21
IUPAC Name2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(oxan-4-ylmethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5ccc(CC6CCOCC6)cc5)ccc(F)c43)ccc21
InChIInChI=1S/C31H31FO6/c32-26-8-10-27(37-22-3-1-19(2-4-22)15-20-11-13-35-14-12-20)25-7-9-28(31(25)26)38-23-5-6-24-21(16-30(33)34)18-36-29(24)17-23/h1-6,8,10,17,20-21,28H,7,9,11-16,18H2,(H,33,34)/t21-,28-/m1/s1
InChIKeyOYFYXYRLSYNTHN-LYZGTLIUSA-N
XLogP6.60
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(oxan-4-ylmethyl)phenoxy]-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-[(3S)-6-[[(1R)-7-fluoro-4-[4-(oxan-4-ylmethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(oxan-4-ylmethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 90199665) is 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(oxan-4-ylmethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(oxan-4-ylmethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(oxan-4-ylmethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5ccc(CC6CCOCC6)cc5)ccc(F)c43)ccc21.
What is the InChIKey of 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(oxan-4-ylmethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is OYFYXYRLSYNTHN-LYZGTLIUSA-N. The full InChI is InChI=1S/C31H31FO6/c32-26-8-10-27(37-22-3-1-19(2-4-22)15-20-11-13-35-14-12-20)25-7-9-28(31(25)26)38-23-5-6-24-21(16-30(33)34)18-36-29(24)17-23/h1-6,8,10,17,20-21,28H,7,9,11-16,18H2,(H,33,34)/t21-,28-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(oxan-4-ylmethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(oxan-4-ylmethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 518.58 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(oxan-4-ylmethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 90199665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).