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

C27H25F3O5 — CID 67119028

IUPAC2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(-c2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C27H25F3O5/c1-26(2,3)35-25(33)23-15-21(27(28,29)30)11-8-20(23)16-34-22-12-9-19(10-13-22)18-6-4-17(5-7-18)14-24(31)32/h4-13,15H,14,16H2,1-3H3,(H,31,32)
InChIKeyYOYQINDKUAALSH-UHFFFAOYSA-N
MW486.49 g/mol
LogP6.53
Rot. Bonds7

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

2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid (PubChem CID 67119028) has the molecular formula C27H25F3O5 and a molecular weight of 486.49 g/mol. Its IUPAC name is 2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
PubChem CID67119028
Molecular FormulaC27H25F3O5
Molecular Weight486.49 g/mol
Exact Mass486.17
IUPAC Name2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(-c2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C27H25F3O5/c1-26(2,3)35-25(33)23-15-21(27(28,29)30)11-8-20(23)16-34-22-12-9-19(10-13-22)18-6-4-17(5-7-18)14-24(31)32/h4-13,15H,14,16H2,1-3H3,(H,31,32)
InChIKeyYOYQINDKUAALSH-UHFFFAOYSA-N
XLogP6.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid (CID 67119028) is 2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid is CC(C)(C)OC(=O)c1cc(C(F)(F)F)ccc1COc1ccc(-c2ccc(CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
The InChIKey is YOYQINDKUAALSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3O5/c1-26(2,3)35-25(33)23-15-21(27(28,29)30)11-8-20(23)16-34-22-12-9-19(10-13-22)18-6-4-17(5-7-18)14-24(31)32/h4-13,15H,14,16H2,1-3H3,(H,31,32).
What are the key properties of 2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid has a molecular weight of 486.49 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid is sourced from PubChem (CID 67119028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).