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

C33H35F3O7 — CID 121408137

IUPAC2-[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
SMILESCc1cc(OCC(O)C(C)(C)O)cc(C)c1-c1c(C(F)(F)F)ccc2c1CC[C@H]2Oc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C33H35F3O7/c1-17-11-21(41-16-28(37)32(3,4)40)12-18(2)30(17)31-24-8-10-26(23(24)7-9-25(31)33(34,35)36)43-20-5-6-22-19(13-29(38)39)15-42-27(22)14-20/h5-7,9,11-12,14,19,26,28,37,40H,8,10,13,15-16H2,1-4H3,(H,38,39)/t19?,26-,28?/m1/s1
InChIKeyQHFYXXLANDSPCY-YKJBCWCOSA-N
MW600.63 g/mol
LogP6.52
Rot. Bonds9

About 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

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 (PubChem CID 121408137) has the molecular formula C33H35F3O7 and a molecular weight of 600.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID121408137
Molecular FormulaC33H35F3O7
Molecular Weight600.63 g/mol
Exact Mass600.23
IUPAC Name2-[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
SMILESCc1cc(OCC(O)C(C)(C)O)cc(C)c1-c1c(C(F)(F)F)ccc2c1CC[C@H]2Oc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C33H35F3O7/c1-17-11-21(41-16-28(37)32(3,4)40)12-18(2)30(17)31-24-8-10-26(23(24)7-9-25(31)33(34,35)36)43-20-5-6-22-19(13-29(38)39)15-42-27(22)14-20/h5-7,9,11-12,14,19,26,28,37,40H,8,10,13,15-16H2,1-4H3,(H,38,39)/t19?,26-,28?/m1/s1
InChIKeyQHFYXXLANDSPCY-YKJBCWCOSA-N
XLogP6.52
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.63
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[4-[(2R)-2,3-dihydroxy-3-methylbutoxy]phenyl]-7-fluoro-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121408133
2-[6-[[(1R)-5-cyano-4-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121408053
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
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-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121408293
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-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121407970
2-[(3S)-6-[[(1R)-4-[4-[(3R)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121407963
2-[6-[[(1R)-4-[4-(2-methylpyrazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121407976
2-[6-[[(1R)-4-[4-[(4,4-difluorocyclohexyl)-hydroxymethoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121407984
2-[6-[[(1R)-4-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 90314220

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(OCC(O)C(C)(C)O)cc(C)c1-c1c(C(F)(F)F)ccc2c1CC[C@H]2Oc1ccc2c(c1)OCC2CC(=O)O.
What is the InChIKey of 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?
The InChIKey is QHFYXXLANDSPCY-YKJBCWCOSA-N. The full InChI is InChI=1S/C33H35F3O7/c1-17-11-21(41-16-28(37)32(3,4)40)12-18(2)30(17)31-24-8-10-26(23(24)7-9-25(31)33(34,35)36)43-20-5-6-22-19(13-29(38)39)15-42-27(22)14-20/h5-7,9,11-12,14,19,26,28,37,40H,8,10,13,15-16H2,1-4H3,(H,38,39)/t19?,26-,28?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 600.63 g/mol, XLogP of 6.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121408137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).