1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-2-methoxybenzene

C28H18Cl2F6O3 — CID 57283973

IUPAC1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-2-methoxybenzene
SMILESCOc1cc(Oc2ccc(-c3ccc(C(F)(F)F)cc3Cl)c(OC)c2)ccc1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C28H18Cl2F6O3/c1-37-25-13-17(5-9-21(25)19-7-3-15(11-23(19)29)27(31,32)33)39-18-6-10-22(26(14-18)38-2)20-8-4-16(12-24(20)30)28(34,35)36/h3-14H,1-2H3
InChIKeySTXXTKIGAUESPU-UHFFFAOYSA-N
MW587.34 g/mol
LogP10.17
Rot. Bonds6

About 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-2-methoxybenzene

1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-2-methoxybenzene (PubChem CID 57283973) has the molecular formula C28H18Cl2F6O3 and a molecular weight of 587.34 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-2-methoxybenzene.

Molecular Properties

Compound Name1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-2-methoxybenzene
PubChem CID57283973
Molecular FormulaC28H18Cl2F6O3
Molecular Weight587.34 g/mol
Exact Mass586.05
IUPAC Name1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-2-methoxybenzene
SMILESCOc1cc(Oc2ccc(-c3ccc(C(F)(F)F)cc3Cl)c(OC)c2)ccc1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C28H18Cl2F6O3/c1-37-25-13-17(5-9-21(25)19-7-3-15(11-23(19)29)27(31,32)33)39-18-6-10-22(26(14-18)38-2)20-8-4-16(12-24(20)30)28(34,35)36/h3-14H,1-2H3
InChIKeySTXXTKIGAUESPU-UHFFFAOYSA-N
XLogP10.17
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.34
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-2-methoxybenzene?
The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-2-methoxybenzene (CID 57283973) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-2-methoxybenzene.
What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-2-methoxybenzene?
The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-2-methoxybenzene is COc1cc(Oc2ccc(-c3ccc(C(F)(F)F)cc3Cl)c(OC)c2)ccc1-c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-2-methoxybenzene?
The InChIKey is STXXTKIGAUESPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2F6O3/c1-37-25-13-17(5-9-21(25)19-7-3-15(11-23(19)29)27(31,32)33)39-18-6-10-22(26(14-18)38-2)20-8-4-16(12-24(20)30)28(34,35)36/h3-14H,1-2H3.
What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-2-methoxybenzene?
1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-2-methoxybenzene has a molecular weight of 587.34 g/mol, XLogP of 10.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]-2-methoxybenzene is sourced from PubChem (CID 57283973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).