2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid

C28H27F3O6 — CID 11569847

IUPAC2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2ccc(OCc3ccc(C(F)(F)F)c(O)c3C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H27F3O6/c1-16(25(33)34)17-5-7-18(8-6-17)19-9-12-21(13-10-19)36-15-20-11-14-22(28(29,30)31)24(32)23(20)26(35)37-27(2,3)4/h5-14,16,32H,15H2,1-4H3,(H,33,34)
InChIKeyQJIBXSCSCHYNRL-UHFFFAOYSA-N
MW516.51 g/mol
LogP6.80
Rot. Bonds7

About 2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid

2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid (PubChem CID 11569847) has the molecular formula C28H27F3O6 and a molecular weight of 516.51 g/mol. Its IUPAC name is 2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid
PubChem CID11569847
Molecular FormulaC28H27F3O6
Molecular Weight516.51 g/mol
Exact Mass516.18
IUPAC Name2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2ccc(OCc3ccc(C(F)(F)F)c(O)c3C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H27F3O6/c1-16(25(33)34)17-5-7-18(8-6-17)19-9-12-21(13-10-19)36-15-20-11-14-22(28(29,30)31)24(32)23(20)26(35)37-27(2,3)4/h5-14,16,32H,15H2,1-4H3,(H,33,34)
InChIKeyQJIBXSCSCHYNRL-UHFFFAOYSA-N
XLogP6.80
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.51
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid (CID 11569847) is 2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(-c2ccc(OCc3ccc(C(F)(F)F)c(O)c3C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid?
The InChIKey is QJIBXSCSCHYNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3O6/c1-16(25(33)34)17-5-7-18(8-6-17)19-9-12-21(13-10-19)36-15-20-11-14-22(28(29,30)31)24(32)23(20)26(35)37-27(2,3)4/h5-14,16,32H,15H2,1-4H3,(H,33,34).
What are the key properties of 2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid?
2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid has a molecular weight of 516.51 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 11569847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).