methyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]thiophene-2-carboxylate

C25H25F3O3S — CID 59355929

IUPACmethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)(C)COc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)s1
InChIInChI=1S/C25H25F3O3S/c1-15-12-19(31-14-24(3,4)21-11-10-20(32-21)23(29)30-5)13-16(2)22(15)17-6-8-18(9-7-17)25(26,27)28/h6-13H,14H2,1-5H3
InChIKeySAZYLTAIRLAVSU-UHFFFAOYSA-N
MW462.53 g/mol
LogP7.19
Rot. Bonds6

About methyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]thiophene-2-carboxylate

methyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]thiophene-2-carboxylate (PubChem CID 59355929) has the molecular formula C25H25F3O3S and a molecular weight of 462.53 g/mol. Its IUPAC name is methyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]thiophene-2-carboxylate
PubChem CID59355929
Molecular FormulaC25H25F3O3S
Molecular Weight462.53 g/mol
Exact Mass462.15
IUPAC Namemethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)(C)COc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)s1
InChIInChI=1S/C25H25F3O3S/c1-15-12-19(31-14-24(3,4)21-11-10-20(32-21)23(29)30-5)13-16(2)22(15)17-6-8-18(9-7-17)25(26,27)28/h6-13H,14H2,1-5H3
InChIKeySAZYLTAIRLAVSU-UHFFFAOYSA-N
XLogP7.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]thiophene-2-carboxylate (CID 59355929) is methyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]thiophene-2-carboxylate is COC(=O)c1ccc(C(C)(C)COc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)s1.
What is the InChIKey of methyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]thiophene-2-carboxylate?
The InChIKey is SAZYLTAIRLAVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O3S/c1-15-12-19(31-14-24(3,4)21-11-10-20(32-21)23(29)30-5)13-16(2)22(15)17-6-8-18(9-7-17)25(26,27)28/h6-13H,14H2,1-5H3.
What are the key properties of methyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]thiophene-2-carboxylate?
methyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]thiophene-2-carboxylate has a molecular weight of 462.53 g/mol, XLogP of 7.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropan-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 59355929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).