methyl 2,2-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate

C21H23F3O4 — CID 146593777

IUPACmethyl 2,2-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate
SMILESCOC(=O)C(C)(C)CCOc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H23F3O4/c1-20(2,19(25)26-3)12-13-27-17-8-10-18(11-9-17)28-14-15-4-6-16(7-5-15)21(22,23)24/h4-11H,12-14H2,1-3H3
InChIKeyCWIGOLLWCKMKKA-UHFFFAOYSA-N
MW396.41 g/mol
LogP5.25
Rot. Bonds8

About methyl 2,2-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate

methyl 2,2-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate (PubChem CID 146593777) has the molecular formula C21H23F3O4 and a molecular weight of 396.41 g/mol. Its IUPAC name is methyl 2,2-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate
PubChem CID146593777
Molecular FormulaC21H23F3O4
Molecular Weight396.41 g/mol
Exact Mass396.15
IUPAC Namemethyl 2,2-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate
SMILESCOC(=O)C(C)(C)CCOc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H23F3O4/c1-20(2,19(25)26-3)12-13-27-17-8-10-18(11-9-17)28-14-15-4-6-16(7-5-15)21(22,23)24/h4-11H,12-14H2,1-3H3
InChIKeyCWIGOLLWCKMKKA-UHFFFAOYSA-N
XLogP5.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.41
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate?
The IUPAC name of methyl 2,2-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate (CID 146593777) is methyl 2,2-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate.
What is the SMILES notation for methyl 2,2-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate?
The canonical SMILES for methyl 2,2-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate is COC(=O)C(C)(C)CCOc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 2,2-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate?
The InChIKey is CWIGOLLWCKMKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O4/c1-20(2,19(25)26-3)12-13-27-17-8-10-18(11-9-17)28-14-15-4-6-16(7-5-15)21(22,23)24/h4-11H,12-14H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate?
methyl 2,2-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate has a molecular weight of 396.41 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate is sourced from PubChem (CID 146593777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).