3-(2-benzylphenyl)-1-(4-phenoxyphenyl)-4-(3-phenylmethoxyphenyl)-2-(trifluoromethoxy)benzene

C45H33F3O3 — CID 123915119

IUPAC3-(2-benzylphenyl)-1-(4-phenoxyphenyl)-4-(3-phenylmethoxyphenyl)-2-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1c(-c2ccc(Oc3ccccc3)cc2)ccc(-c2cccc(OCc3ccccc3)c2)c1-c1ccccc1Cc1ccccc1
InChIInChI=1S/C45H33F3O3/c46-45(47,48)51-44-42(34-23-25-38(26-24-34)50-37-19-8-3-9-20-37)28-27-41(36-18-12-21-39(30-36)49-31-33-15-6-2-7-16-33)43(44)40-22-11-10-17-35(40)29-32-13-4-1-5-14-32/h1-28,30H,29,31H2
InChIKeyLGEUQLLJLACJCS-UHFFFAOYSA-N
MW678.75 g/mol
LogP12.55
Rot. Bonds11

About 3-(2-benzylphenyl)-1-(4-phenoxyphenyl)-4-(3-phenylmethoxyphenyl)-2-(trifluoromethoxy)benzene

3-(2-benzylphenyl)-1-(4-phenoxyphenyl)-4-(3-phenylmethoxyphenyl)-2-(trifluoromethoxy)benzene (PubChem CID 123915119) has the molecular formula C45H33F3O3 and a molecular weight of 678.75 g/mol. Its IUPAC name is 3-(2-benzylphenyl)-1-(4-phenoxyphenyl)-4-(3-phenylmethoxyphenyl)-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name3-(2-benzylphenyl)-1-(4-phenoxyphenyl)-4-(3-phenylmethoxyphenyl)-2-(trifluoromethoxy)benzene
PubChem CID123915119
Molecular FormulaC45H33F3O3
Molecular Weight678.75 g/mol
Exact Mass678.24
IUPAC Name3-(2-benzylphenyl)-1-(4-phenoxyphenyl)-4-(3-phenylmethoxyphenyl)-2-(trifluoromethoxy)benzene
SMILESFC(F)(F)Oc1c(-c2ccc(Oc3ccccc3)cc2)ccc(-c2cccc(OCc3ccccc3)c2)c1-c1ccccc1Cc1ccccc1
InChIInChI=1S/C45H33F3O3/c46-45(47,48)51-44-42(34-23-25-38(26-24-34)50-37-19-8-3-9-20-37)28-27-41(36-18-12-21-39(30-36)49-31-33-15-6-2-7-16-33)43(44)40-22-11-10-17-35(40)29-32-13-4-1-5-14-32/h1-28,30H,29,31H2
InChIKeyLGEUQLLJLACJCS-UHFFFAOYSA-N
XLogP12.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.75
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-phenylmethoxy-2-[3-(trifluoromethoxy)phenyl]aniline
CID 172674848
1-phenylmethoxy-3-[3-(trifluoromethoxy)phenoxy]benzene
CID 20738781
1-benzyl-3-phenyl-2-phenylmethoxybenzene
CID 58238649
2-[5-phenyl-2-(3-phenylmethoxyphenyl)phenyl]ethanol
CID 122540105
[3-phenyl-2-(trifluoromethoxy)phenyl]methanol
CID 174537079
2-phenyl-5-phenylmethoxyphenol
CID 123808909
ethane;1-methyl-4-(3-phenylmethoxyphenoxy)benzene
CID 142197636
4-[(3-fluorophenyl)methoxy]-1-phenyl-2-(trifluoromethyl)benzene
CID 141169657
2,4-dichloro-1-[4-(3-phenylmethoxyphenyl)phenoxy]benzene
CID 91251080
2-methyl-3-(3-phenylmethoxyphenyl)benzoic acid
CID 53228681
1-[3-fluoro-4-(4-phenylmethoxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxylic acid;1-[3-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 87891604
4-(3-phenylmethoxyphenoxy)aniline
CID 89036367

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzylphenyl)-1-(4-phenoxyphenyl)-4-(3-phenylmethoxyphenyl)-2-(trifluoromethoxy)benzene?
The IUPAC name of 3-(2-benzylphenyl)-1-(4-phenoxyphenyl)-4-(3-phenylmethoxyphenyl)-2-(trifluoromethoxy)benzene (CID 123915119) is 3-(2-benzylphenyl)-1-(4-phenoxyphenyl)-4-(3-phenylmethoxyphenyl)-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 3-(2-benzylphenyl)-1-(4-phenoxyphenyl)-4-(3-phenylmethoxyphenyl)-2-(trifluoromethoxy)benzene?
The canonical SMILES for 3-(2-benzylphenyl)-1-(4-phenoxyphenyl)-4-(3-phenylmethoxyphenyl)-2-(trifluoromethoxy)benzene is FC(F)(F)Oc1c(-c2ccc(Oc3ccccc3)cc2)ccc(-c2cccc(OCc3ccccc3)c2)c1-c1ccccc1Cc1ccccc1.
What is the InChIKey of 3-(2-benzylphenyl)-1-(4-phenoxyphenyl)-4-(3-phenylmethoxyphenyl)-2-(trifluoromethoxy)benzene?
The InChIKey is LGEUQLLJLACJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33F3O3/c46-45(47,48)51-44-42(34-23-25-38(26-24-34)50-37-19-8-3-9-20-37)28-27-41(36-18-12-21-39(30-36)49-31-33-15-6-2-7-16-33)43(44)40-22-11-10-17-35(40)29-32-13-4-1-5-14-32/h1-28,30H,29,31H2.
What are the key properties of 3-(2-benzylphenyl)-1-(4-phenoxyphenyl)-4-(3-phenylmethoxyphenyl)-2-(trifluoromethoxy)benzene?
3-(2-benzylphenyl)-1-(4-phenoxyphenyl)-4-(3-phenylmethoxyphenyl)-2-(trifluoromethoxy)benzene has a molecular weight of 678.75 g/mol, XLogP of 12.55, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylphenyl)-1-(4-phenoxyphenyl)-4-(3-phenylmethoxyphenyl)-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 123915119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).