2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C34H34F4O7 — CID 121408184

IUPAC2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OCC2(O)CCOCC2)cc(C)c1-c1cc(C(F)(F)F)c(F)c2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C34H34F4O7/c1-18-11-22(44-17-33(41)7-9-42-10-8-33)12-19(2)30(18)25-15-26(34(36,37)38)32(35)31-24(25)5-6-27(31)45-21-3-4-23-20(13-29(39)40)16-43-28(23)14-21/h3-4,11-12,14-15,20,27,41H,5-10,13,16-17H2,1-2H3,(H,39,40)/t20-,27-/m1/s1
InChIKeyGHGJXKIQSCBMTB-NFQMXDRXSA-N
MW630.63 g/mol
LogP7.07
Rot. Bonds8

About 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-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-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 121408184) has the molecular formula C34H34F4O7 and a molecular weight of 630.63 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-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-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID121408184
Molecular FormulaC34H34F4O7
Molecular Weight630.63 g/mol
Exact Mass630.22
IUPAC Name2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OCC2(O)CCOCC2)cc(C)c1-c1cc(C(F)(F)F)c(F)c2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C34H34F4O7/c1-18-11-22(44-17-33(41)7-9-42-10-8-33)12-19(2)30(18)25-15-26(34(36,37)38)32(35)31-24(25)5-6-27(31)45-21-3-4-23-20(13-29(39)40)16-43-28(23)14-21/h3-4,11-12,14-15,20,27,41H,5-10,13,16-17H2,1-2H3,(H,39,40)/t20-,27-/m1/s1
InChIKeyGHGJXKIQSCBMTB-NFQMXDRXSA-N
XLogP7.07
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.63
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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Related Compounds

methyl 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 121408092
2-[6-[[4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123858888
2-[6-[[(1R)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71059057
2-[6-[[4-[2-fluoro-4-[(4-hydroxythian-4-yl)methoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123457130
2-[6-[[(1R)-4-[4-(2,3-dihydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121408137
2-[6-[[4-[4-(2-cyanopropan-2-yloxy)-2,6-dimethylphenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123887798
2-[6-[[4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123889139
2-[(3S)-6-[[(1R)-4-[2,6-dimethyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 86697399
2-[6-[[6-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 77436840
2-[6-[[4-[2,6-dimethyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123831654
2-[6-[[4-[2,6-dimethyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123274703
2-[6-[[5-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 77436762

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-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-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 121408184) is 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-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-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-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-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OCC2(O)CCOCC2)cc(C)c1-c1cc(C(F)(F)F)c(F)c2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O.
What is the InChIKey of 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is GHGJXKIQSCBMTB-NFQMXDRXSA-N. The full InChI is InChI=1S/C34H34F4O7/c1-18-11-22(44-17-33(41)7-9-42-10-8-33)12-19(2)30(18)25-15-26(34(36,37)38)32(35)31-24(25)5-6-27(31)45-21-3-4-23-20(13-29(39)40)16-43-28(23)14-21/h3-4,11-12,14-15,20,27,41H,5-10,13,16-17H2,1-2H3,(H,39,40)/t20-,27-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-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-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 630.63 g/mol, XLogP of 7.07, 8 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-[4-[(4-hydroxyoxan-4-yl)methoxy]-2,6-dimethylphenyl]-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 121408184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).