methyl 4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yloxy]benzoate;4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-ol

C42H40F6O4 — CID 87417726

IUPACmethyl 4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yloxy]benzoate;4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-ol
SMILESCC(O)CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.CCC(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C25H23F3O3.C17H17F3O/c1-3-22(31-23-14-10-20(11-15-23)24(29)30-2)16-17-4-6-18(7-5-17)19-8-12-21(13-9-19)25(26,27)28;1-12(21)2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)17(18,19)20/h4-15,22H,3,16H2,1-2H3;4-12,21H,2-3H2,1H3
InChIKeyBZQVKGQBJLMMOG-UHFFFAOYSA-N
MW722.77 g/mol
LogP11.24
Rot. Bonds11

About methyl 4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yloxy]benzoate;4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-ol

methyl 4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yloxy]benzoate;4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-ol (PubChem CID 87417726) has the molecular formula C42H40F6O4 and a molecular weight of 722.77 g/mol. Its IUPAC name is methyl 4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yloxy]benzoate;4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-ol.

Molecular Properties

Compound Namemethyl 4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yloxy]benzoate;4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-ol
PubChem CID87417726
Molecular FormulaC42H40F6O4
Molecular Weight722.77 g/mol
Exact Mass722.28
IUPAC Namemethyl 4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yloxy]benzoate;4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-ol
SMILESCC(O)CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.CCC(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C25H23F3O3.C17H17F3O/c1-3-22(31-23-14-10-20(11-15-23)24(29)30-2)16-17-4-6-18(7-5-17)19-8-12-21(13-9-19)25(26,27)28;1-12(21)2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)17(18,19)20/h4-15,22H,3,16H2,1-2H3;4-12,21H,2-3H2,1H3
InChIKeyBZQVKGQBJLMMOG-UHFFFAOYSA-N
XLogP11.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.77
LogP ≤ 511.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yloxy]benzoate;4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-ol?
The IUPAC name of methyl 4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yloxy]benzoate;4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-ol (CID 87417726) is methyl 4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yloxy]benzoate;4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-ol.
What is the SMILES notation for methyl 4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yloxy]benzoate;4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-ol?
The canonical SMILES for methyl 4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yloxy]benzoate;4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-ol is CC(O)CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.CCC(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)Oc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yloxy]benzoate;4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-ol?
The InChIKey is BZQVKGQBJLMMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O3.C17H17F3O/c1-3-22(31-23-14-10-20(11-15-23)24(29)30-2)16-17-4-6-18(7-5-17)19-8-12-21(13-9-19)25(26,27)28;1-12(21)2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)17(18,19)20/h4-15,22H,3,16H2,1-2H3;4-12,21H,2-3H2,1H3.
What are the key properties of methyl 4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yloxy]benzoate;4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-ol?
methyl 4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yloxy]benzoate;4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-ol has a molecular weight of 722.77 g/mol, XLogP of 11.24, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-yloxy]benzoate;4-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-2-ol is sourced from PubChem (CID 87417726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).