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

C27H25F3O5 — CID 67119206

IUPAC2-[3-[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(-c2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C27H25F3O5/c1-26(2,3)35-25(33)23-15-21(27(28,29)30)10-7-20(23)16-34-22-11-8-18(9-12-22)19-6-4-5-17(13-19)14-24(31)32/h4-13,15H,14,16H2,1-3H3,(H,31,32)
InChIKeyJVNKOHAYLUAZLM-UHFFFAOYSA-N
MW486.49 g/mol
LogP6.53
Rot. Bonds7

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

2-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid (PubChem CID 67119206) has the molecular formula C27H25F3O5 and a molecular weight of 486.49 g/mol. Its IUPAC name is 2-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
PubChem CID67119206
Molecular FormulaC27H25F3O5
Molecular Weight486.49 g/mol
Exact Mass486.17
IUPAC Name2-[3-[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(-c2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C27H25F3O5/c1-26(2,3)35-25(33)23-15-21(27(28,29)30)10-7-20(23)16-34-22-11-8-18(9-12-22)19-6-4-5-17(13-19)14-24(31)32/h4-13,15H,14,16H2,1-3H3,(H,31,32)
InChIKeyJVNKOHAYLUAZLM-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-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid (CID 67119206) is 2-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[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(-c2cccc(CC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
The InChIKey is JVNKOHAYLUAZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3O5/c1-26(2,3)35-25(33)23-15-21(27(28,29)30)10-7-20(23)16-34-22-11-8-18(9-12-22)19-6-4-5-17(13-19)14-24(31)32/h4-13,15H,14,16H2,1-3H3,(H,31,32).
What are the key properties of 2-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
2-[3-[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-[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid is sourced from PubChem (CID 67119206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).