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

C30H30F2O7 — CID 86722194

IUPAC2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(3-hydroxy-3-methylbutoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCC(C)(O)CCOc1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)c(F)c1
InChIInChI=1S/C30H30F2O7/c1-30(2,35)11-12-36-18-4-8-25(23(32)14-18)39-24-10-7-22(31)29-21(24)6-9-26(29)38-19-3-5-20-17(13-28(33)34)16-37-27(20)15-19/h3-5,7-8,10,14-15,17,26,35H,6,9,11-13,16H2,1-2H3,(H,33,34)/t17-,26-/m1/s1
InChIKeyDRURJBIXOPCBAG-WGDIFIGCSA-N
MW540.56 g/mol
LogP6.31
Rot. Bonds10

About 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(3-hydroxy-3-methylbutoxy)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-4-(3-hydroxy-3-methylbutoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 86722194) has the molecular formula C30H30F2O7 and a molecular weight of 540.56 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(3-hydroxy-3-methylbutoxy)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-4-(3-hydroxy-3-methylbutoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID86722194
Molecular FormulaC30H30F2O7
Molecular Weight540.56 g/mol
Exact Mass540.20
IUPAC Name2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(3-hydroxy-3-methylbutoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCC(C)(O)CCOc1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)c(F)c1
InChIInChI=1S/C30H30F2O7/c1-30(2,35)11-12-36-18-4-8-25(23(32)14-18)39-24-10-7-22(31)29-21(24)6-9-26(29)38-19-3-5-20-17(13-28(33)34)16-37-27(20)15-19/h3-5,7-8,10,14-15,17,26,35H,6,9,11-13,16H2,1-2H3,(H,33,34)/t17-,26-/m1/s1
InChIKeyDRURJBIXOPCBAG-WGDIFIGCSA-N
XLogP6.31
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.56
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(3-hydroxy-3-methylbutoxy)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-4-(3-hydroxy-3-methylbutoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 86722194) is 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(3-hydroxy-3-methylbutoxy)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-4-(3-hydroxy-3-methylbutoxy)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-4-(3-hydroxy-3-methylbutoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CC(C)(O)CCOc1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)c(F)c1.
What is the InChIKey of 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(3-hydroxy-3-methylbutoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is DRURJBIXOPCBAG-WGDIFIGCSA-N. The full InChI is InChI=1S/C30H30F2O7/c1-30(2,35)11-12-36-18-4-8-25(23(32)14-18)39-24-10-7-22(31)29-21(24)6-9-26(29)38-19-3-5-20-17(13-28(33)34)16-37-27(20)15-19/h3-5,7-8,10,14-15,17,26,35H,6,9,11-13,16H2,1-2H3,(H,33,34)/t17-,26-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(1R)-7-fluoro-4-[2-fluoro-4-(3-hydroxy-3-methylbutoxy)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-4-(3-hydroxy-3-methylbutoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 540.56 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 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-4-(3-hydroxy-3-methylbutoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 86722194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).