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

C30H28F2O7 — CID 86722188

IUPAC2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-5-(oxan-4-yloxy)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(Oc5cc(OC6CCOCC6)ccc5F)ccc(F)c43)ccc21
InChIInChI=1S/C30H28F2O7/c31-23-5-2-19(37-18-9-11-35-12-10-18)15-28(23)39-25-8-6-24(32)30-22(25)4-7-26(30)38-20-1-3-21-17(13-29(33)34)16-36-27(21)14-20/h1-3,5-6,8,14-15,17-18,26H,4,7,9-13,16H2,(H,33,34)/t17-,26-/m1/s1
InChIKeyXZNMIGVKEVYDDK-WGDIFIGCSA-N
MW538.54 g/mol
LogP6.33
Rot. Bonds8

About 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-5-(oxan-4-yloxy)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-[2-fluoro-5-(oxan-4-yloxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 86722188) has the molecular formula C30H28F2O7 and a molecular weight of 538.54 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-5-(oxan-4-yloxy)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-[2-fluoro-5-(oxan-4-yloxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID86722188
Molecular FormulaC30H28F2O7
Molecular Weight538.54 g/mol
Exact Mass538.18
IUPAC Name2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-5-(oxan-4-yloxy)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(Oc5cc(OC6CCOCC6)ccc5F)ccc(F)c43)ccc21
InChIInChI=1S/C30H28F2O7/c31-23-5-2-19(37-18-9-11-35-12-10-18)15-28(23)39-25-8-6-24(32)30-22(25)4-7-26(30)38-20-1-3-21-17(13-29(33)34)16-36-27(21)14-20/h1-3,5-6,8,14-15,17-18,26H,4,7,9-13,16H2,(H,33,34)/t17-,26-/m1/s1
InChIKeyXZNMIGVKEVYDDK-WGDIFIGCSA-N
XLogP6.33
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.54
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-5-(oxan-4-yloxy)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-[2-fluoro-5-(oxan-4-yloxy)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-[2-fluoro-5-(oxan-4-yloxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 86722188) is 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-5-(oxan-4-yloxy)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-[2-fluoro-5-(oxan-4-yloxy)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-[2-fluoro-5-(oxan-4-yloxy)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(Oc5cc(OC6CCOCC6)ccc5F)ccc(F)c43)ccc21.
What is the InChIKey of 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-5-(oxan-4-yloxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is XZNMIGVKEVYDDK-WGDIFIGCSA-N. The full InChI is InChI=1S/C30H28F2O7/c31-23-5-2-19(37-18-9-11-35-12-10-18)15-28(23)39-25-8-6-24(32)30-22(25)4-7-26(30)38-20-1-3-21-17(13-29(33)34)16-36-27(21)14-20/h1-3,5-6,8,14-15,17-18,26H,4,7,9-13,16H2,(H,33,34)/t17-,26-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-5-(oxan-4-yloxy)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-[2-fluoro-5-(oxan-4-yloxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 538.54 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-5-(oxan-4-yloxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 86722188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).