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

C30H22F6O4 — CID 11649783

IUPAC2-[4-[[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIInChI=1S/C30H22F6O4/c1-18-12-26(10-11-27(18)40-17-28(37)38)39-16-19-13-22(20-2-6-24(7-3-20)29(31,32)33)15-23(14-19)21-4-8-25(9-5-21)30(34,35)36/h2-15H,16-17H2,1H3,(H,37,38)
InChIKeyZKICTBITKAPJOB-UHFFFAOYSA-N
MW560.49 g/mol
LogP8.41
Rot. Bonds8

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

2-[4-[[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid (PubChem CID 11649783) has the molecular formula C30H22F6O4 and a molecular weight of 560.49 g/mol. Its IUPAC name is 2-[4-[[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid
PubChem CID11649783
Molecular FormulaC30H22F6O4
Molecular Weight560.49 g/mol
Exact Mass560.14
IUPAC Name2-[4-[[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIInChI=1S/C30H22F6O4/c1-18-12-26(10-11-27(18)40-17-28(37)38)39-16-19-13-22(20-2-6-24(7-3-20)29(31,32)33)15-23(14-19)21-4-8-25(9-5-21)30(34,35)36/h2-15H,16-17H2,1H3,(H,37,38)
InChIKeyZKICTBITKAPJOB-UHFFFAOYSA-N
XLogP8.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.49
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid (CID 11649783) is 2-[4-[[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid is Cc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid?
The InChIKey is ZKICTBITKAPJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F6O4/c1-18-12-26(10-11-27(18)40-17-28(37)38)39-16-19-13-22(20-2-6-24(7-3-20)29(31,32)33)15-23(14-19)21-4-8-25(9-5-21)30(34,35)36/h2-15H,16-17H2,1H3,(H,37,38).
What are the key properties of 2-[4-[[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid?
2-[4-[[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid has a molecular weight of 560.49 g/mol, XLogP of 8.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 11649783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).