methyl 4-[2,5-bis[[2-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate

C30H22F6O4 — CID 154453271

IUPACmethyl 4-[2,5-bis[[2-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(COc3ccccc3C(F)(F)F)ccc2COc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C30H22F6O4/c1-38-28(37)21-14-12-20(13-15-21)23-16-19(17-39-26-8-4-2-6-24(26)29(31,32)33)10-11-22(23)18-40-27-9-5-3-7-25(27)30(34,35)36/h2-16H,17-18H2,1H3
InChIKeyXISLYCICKADOFG-UHFFFAOYSA-N
MW560.49 g/mol
LogP8.34
Rot. Bonds8

About methyl 4-[2,5-bis[[2-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate

methyl 4-[2,5-bis[[2-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate (PubChem CID 154453271) has the molecular formula C30H22F6O4 and a molecular weight of 560.49 g/mol. Its IUPAC name is methyl 4-[2,5-bis[[2-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,5-bis[[2-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate
PubChem CID154453271
Molecular FormulaC30H22F6O4
Molecular Weight560.49 g/mol
Exact Mass560.14
IUPAC Namemethyl 4-[2,5-bis[[2-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(COc3ccccc3C(F)(F)F)ccc2COc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C30H22F6O4/c1-38-28(37)21-14-12-20(13-15-21)23-16-19(17-39-26-8-4-2-6-24(26)29(31,32)33)10-11-22(23)18-40-27-9-5-3-7-25(27)30(34,35)36/h2-16H,17-18H2,1H3
InChIKeyXISLYCICKADOFG-UHFFFAOYSA-N
XLogP8.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.49
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-methoxycarbonylphenyl)methoxy]benzoate
CID 7894205
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
methyl 4-(ethoxymethyl)-3-(4-fluorophenyl)benzoate
CID 134391727
methyl 3-fluoro-4-[(2-fluorophenoxy)methyl]benzoate
CID 71089392
methyl 4-[(2-acetylphenoxy)methyl]benzoate
CID 9172369
methyl 4-[2-(2-methoxyethoxy)phenyl]benzoate
CID 67257428
ethane;1-phenylmethoxy-2-(trifluoromethyl)benzene
CID 144801001
1-phenyl-3-[[2-(trifluoromethyl)phenoxy]methyl]benzene
CID 91062970
methyl 4-fluoro-3-[(4-fluorophenyl)methoxy]benzoate
CID 86725638
5-methyl-2-[[2-(trifluoromethyl)phenoxy]methyl]phenol
CID 117221012
methyl 4-(pyridin-3-yloxymethyl)-2-[2-(trifluoromethyl)phenyl]benzoate
CID 10810240
CID 145169423
CID 145169423

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-bis[[2-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate?
The IUPAC name of methyl 4-[2,5-bis[[2-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate (CID 154453271) is methyl 4-[2,5-bis[[2-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[2,5-bis[[2-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[2,5-bis[[2-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate is COC(=O)c1ccc(-c2cc(COc3ccccc3C(F)(F)F)ccc2COc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[2,5-bis[[2-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate?
The InChIKey is XISLYCICKADOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F6O4/c1-38-28(37)21-14-12-20(13-15-21)23-16-19(17-39-26-8-4-2-6-24(26)29(31,32)33)10-11-22(23)18-40-27-9-5-3-7-25(27)30(34,35)36/h2-16H,17-18H2,1H3.
What are the key properties of methyl 4-[2,5-bis[[2-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate?
methyl 4-[2,5-bis[[2-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate has a molecular weight of 560.49 g/mol, XLogP of 8.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-bis[[2-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate is sourced from PubChem (CID 154453271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).