2-[4-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid

C31H24F6O5 — CID 59007665

IUPAC2-[4-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-c2cc(COc3ccc(OCC(=O)O)c(C)c3)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C31H24F6O5/c1-18-9-27(7-8-28(18)42-17-29(38)39)41-16-19-10-21(20-3-5-26(40-2)6-4-20)12-22(11-19)23-13-24(30(32,33)34)15-25(14-23)31(35,36)37/h3-15H,16-17H2,1-2H3,(H,38,39)
InChIKeyBIQGKFHDMWNZJY-UHFFFAOYSA-N
MW590.52 g/mol
LogP8.42
Rot. Bonds9

About 2-[4-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid

2-[4-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid (PubChem CID 59007665) has the molecular formula C31H24F6O5 and a molecular weight of 590.52 g/mol. Its IUPAC name is 2-[4-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid
PubChem CID59007665
Molecular FormulaC31H24F6O5
Molecular Weight590.52 g/mol
Exact Mass590.15
IUPAC Name2-[4-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1ccc(-c2cc(COc3ccc(OCC(=O)O)c(C)c3)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C31H24F6O5/c1-18-9-27(7-8-28(18)42-17-29(38)39)41-16-19-10-21(20-3-5-26(40-2)6-4-20)12-22(11-19)23-13-24(30(32,33)34)15-25(14-23)31(35,36)37/h3-15H,16-17H2,1-2H3,(H,38,39)
InChIKeyBIQGKFHDMWNZJY-UHFFFAOYSA-N
XLogP8.42
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.52
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid (CID 59007665) is 2-[4-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid is COc1ccc(-c2cc(COc3ccc(OCC(=O)O)c(C)c3)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of 2-[4-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid?
The InChIKey is BIQGKFHDMWNZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F6O5/c1-18-9-27(7-8-28(18)42-17-29(38)39)41-16-19-10-21(20-3-5-26(40-2)6-4-20)12-22(11-19)23-13-24(30(32,33)34)15-25(14-23)31(35,36)37/h3-15H,16-17H2,1-2H3,(H,38,39).
What are the key properties of 2-[4-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid?
2-[4-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid has a molecular weight of 590.52 g/mol, XLogP of 8.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 59007665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).