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

C27H24F4O6 — CID 67119047

IUPAC2-[4-fluoro-3-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)c1c(COc2ccc(-c3cc(CC(=O)O)ccc3F)cc2)ccc(C(F)(F)F)c1O
InChIInChI=1S/C27H24F4O6/c1-26(2,3)37-25(35)23-17(7-10-20(24(23)34)27(29,30)31)14-36-18-8-5-16(6-9-18)19-12-15(13-22(32)33)4-11-21(19)28/h4-12,34H,13-14H2,1-3H3,(H,32,33)
InChIKeyDXFRELDVVATDKB-UHFFFAOYSA-N
MW520.48 g/mol
LogP6.38
Rot. Bonds7

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

2-[4-fluoro-3-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid (PubChem CID 67119047) has the molecular formula C27H24F4O6 and a molecular weight of 520.48 g/mol. Its IUPAC name is 2-[4-fluoro-3-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-3-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
PubChem CID67119047
Molecular FormulaC27H24F4O6
Molecular Weight520.48 g/mol
Exact Mass520.15
IUPAC Name2-[4-fluoro-3-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)c1c(COc2ccc(-c3cc(CC(=O)O)ccc3F)cc2)ccc(C(F)(F)F)c1O
InChIInChI=1S/C27H24F4O6/c1-26(2,3)37-25(35)23-17(7-10-20(24(23)34)27(29,30)31)14-36-18-8-5-16(6-9-18)19-12-15(13-22(32)33)4-11-21(19)28/h4-12,34H,13-14H2,1-3H3,(H,32,33)
InChIKeyDXFRELDVVATDKB-UHFFFAOYSA-N
XLogP6.38
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.48
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-fluoro-3-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid (CID 67119047) is 2-[4-fluoro-3-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-fluoro-3-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-fluoro-3-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid is CC(C)(C)OC(=O)c1c(COc2ccc(-c3cc(CC(=O)O)ccc3F)cc2)ccc(C(F)(F)F)c1O.
What is the InChIKey of 2-[4-fluoro-3-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
The InChIKey is DXFRELDVVATDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4O6/c1-26(2,3)37-25(35)23-17(7-10-20(24(23)34)27(29,30)31)14-36-18-8-5-16(6-9-18)19-12-15(13-22(32)33)4-11-21(19)28/h4-12,34H,13-14H2,1-3H3,(H,32,33).
What are the key properties of 2-[4-fluoro-3-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
2-[4-fluoro-3-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid has a molecular weight of 520.48 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid is sourced from PubChem (CID 67119047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).