4-[2,3-bis[2-[(2-bromophenyl)methoxy]ethyl]-4-(trifluoromethyl)phenoxy]phenol

C31H27Br2F3O4 — CID 70456181

IUPAC4-[2,3-bis[2-[(2-bromophenyl)methoxy]ethyl]-4-(trifluoromethyl)phenoxy]phenol
SMILESOc1ccc(Oc2ccc(C(F)(F)F)c(CCOCc3ccccc3Br)c2CCOCc2ccccc2Br)cc1
InChIInChI=1S/C31H27Br2F3O4/c32-28-7-3-1-5-21(28)19-38-17-15-25-26(16-18-39-20-22-6-2-4-8-29(22)33)30(14-13-27(25)31(34,35)36)40-24-11-9-23(37)10-12-24/h1-14,37H,15-20H2
InChIKeyXJYOALIQDSTYKO-UHFFFAOYSA-N
MW680.36 g/mol
LogP9.25
Rot. Bonds12

About 4-[2,3-bis[2-[(2-bromophenyl)methoxy]ethyl]-4-(trifluoromethyl)phenoxy]phenol

4-[2,3-bis[2-[(2-bromophenyl)methoxy]ethyl]-4-(trifluoromethyl)phenoxy]phenol (PubChem CID 70456181) has the molecular formula C31H27Br2F3O4 and a molecular weight of 680.36 g/mol. Its IUPAC name is 4-[2,3-bis[2-[(2-bromophenyl)methoxy]ethyl]-4-(trifluoromethyl)phenoxy]phenol.

Molecular Properties

Compound Name4-[2,3-bis[2-[(2-bromophenyl)methoxy]ethyl]-4-(trifluoromethyl)phenoxy]phenol
PubChem CID70456181
Molecular FormulaC31H27Br2F3O4
Molecular Weight680.36 g/mol
Exact Mass678.02
IUPAC Name4-[2,3-bis[2-[(2-bromophenyl)methoxy]ethyl]-4-(trifluoromethyl)phenoxy]phenol
SMILESOc1ccc(Oc2ccc(C(F)(F)F)c(CCOCc3ccccc3Br)c2CCOCc2ccccc2Br)cc1
InChIInChI=1S/C31H27Br2F3O4/c32-28-7-3-1-5-21(28)19-38-17-15-25-26(16-18-39-20-22-6-2-4-8-29(22)33)30(14-13-27(25)31(34,35)36)40-24-11-9-23(37)10-12-24/h1-14,37H,15-20H2
InChIKeyXJYOALIQDSTYKO-UHFFFAOYSA-N
XLogP9.25
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.36
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-[[2-Bromo-3-(3-fluorophenyl)phenyl]methoxy]phenyl]methanol
CID 162657005
12-bromo-9-fluoro-6H-naphtho[1,2-c]isochromene-2,8-diol
CID 10193744
4-[2-[2-[(2-Bromophenyl)methoxy]ethyl]-3-[2-[[2-bromo-4-(trifluoromethyl)phenyl]methoxy]ethyl]phenoxy]phenol
CID 56628524
1-(3-Bromo-5-ethoxyphenyl)-1-[4-(difluoromethoxy)-3-methylphenyl]ethanol
CID 67349716
(1S)-1-(3-bromo-5-ethoxyphenyl)-1-[4-(difluoromethoxy)-3-methylphenyl]ethanol
CID 67349720
4-[3-[[2-[4-Bromo-2-(difluoromethoxy)phenyl]-2-methylpropoxy]methyl]phenoxy]phenol
CID 67709713
4-[6-Butoxy-2-(4-fluorophenyl)naphthalen-1-yl]oxyphenol
CID 68103015
4-[[4-[Difluoro-(4-hydroxynaphthalen-1-yl)methoxy]-3-methylphenoxy]-difluoromethyl]naphthalen-1-ol
CID 68234462
12-bromo-9-fluoro-5H-naphtho[2,1-c]isochromene-2,8-diol
CID 68841487
Phenylmethoxymethylbenzene;2-[3-(4-phenylmethoxyphenoxy)phenyl]-3-(trifluoromethyl)benzene-1,4-diol
CID 69532006
CID 70456180
CID 70456180
4-Phenyl-2,3-bis[[2-(trifluoromethyl)phenoxy]methyl]phenol
CID 88020003

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-bis[2-[(2-bromophenyl)methoxy]ethyl]-4-(trifluoromethyl)phenoxy]phenol?
The IUPAC name of 4-[2,3-bis[2-[(2-bromophenyl)methoxy]ethyl]-4-(trifluoromethyl)phenoxy]phenol (CID 70456181) is 4-[2,3-bis[2-[(2-bromophenyl)methoxy]ethyl]-4-(trifluoromethyl)phenoxy]phenol.
What is the SMILES notation for 4-[2,3-bis[2-[(2-bromophenyl)methoxy]ethyl]-4-(trifluoromethyl)phenoxy]phenol?
The canonical SMILES for 4-[2,3-bis[2-[(2-bromophenyl)methoxy]ethyl]-4-(trifluoromethyl)phenoxy]phenol is Oc1ccc(Oc2ccc(C(F)(F)F)c(CCOCc3ccccc3Br)c2CCOCc2ccccc2Br)cc1.
What is the InChIKey of 4-[2,3-bis[2-[(2-bromophenyl)methoxy]ethyl]-4-(trifluoromethyl)phenoxy]phenol?
The InChIKey is XJYOALIQDSTYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Br2F3O4/c32-28-7-3-1-5-21(28)19-38-17-15-25-26(16-18-39-20-22-6-2-4-8-29(22)33)30(14-13-27(25)31(34,35)36)40-24-11-9-23(37)10-12-24/h1-14,37H,15-20H2.
What are the key properties of 4-[2,3-bis[2-[(2-bromophenyl)methoxy]ethyl]-4-(trifluoromethyl)phenoxy]phenol?
4-[2,3-bis[2-[(2-bromophenyl)methoxy]ethyl]-4-(trifluoromethyl)phenoxy]phenol has a molecular weight of 680.36 g/mol, XLogP of 9.25, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-bis[2-[(2-bromophenyl)methoxy]ethyl]-4-(trifluoromethyl)phenoxy]phenol is sourced from PubChem (CID 70456181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).