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

C27H29F3O3S — CID 59356038

IUPACmethyl 5-[3-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]pentan-3-yl]thiophene-2-carboxylate
SMILESCCC(CC)(COc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1)c1ccc(C(=O)OC)s1
InChIInChI=1S/C27H29F3O3S/c1-6-26(7-2,23-13-12-22(34-23)25(31)32-5)16-33-21-14-17(3)24(18(4)15-21)19-8-10-20(11-9-19)27(28,29)30/h8-15H,6-7,16H2,1-5H3
InChIKeyLIYBFEWITUNBOZ-UHFFFAOYSA-N
MW490.59 g/mol
LogP7.97
Rot. Bonds8

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

methyl 5-[3-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]pentan-3-yl]thiophene-2-carboxylate (PubChem CID 59356038) has the molecular formula C27H29F3O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is methyl 5-[3-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]pentan-3-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]pentan-3-yl]thiophene-2-carboxylate
PubChem CID59356038
Molecular FormulaC27H29F3O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Namemethyl 5-[3-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]pentan-3-yl]thiophene-2-carboxylate
SMILESCCC(CC)(COc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1)c1ccc(C(=O)OC)s1
InChIInChI=1S/C27H29F3O3S/c1-6-26(7-2,23-13-12-22(34-23)25(31)32-5)16-33-21-14-17(3)24(18(4)15-21)19-8-10-20(11-9-19)27(28,29)30/h8-15H,6-7,16H2,1-5H3
InChIKeyLIYBFEWITUNBOZ-UHFFFAOYSA-N
XLogP7.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]pentan-3-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]pentan-3-yl]thiophene-2-carboxylate (CID 59356038) is methyl 5-[3-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]pentan-3-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]pentan-3-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]pentan-3-yl]thiophene-2-carboxylate is CCC(CC)(COc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1)c1ccc(C(=O)OC)s1.
What is the InChIKey of methyl 5-[3-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]pentan-3-yl]thiophene-2-carboxylate?
The InChIKey is LIYBFEWITUNBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3O3S/c1-6-26(7-2,23-13-12-22(34-23)25(31)32-5)16-33-21-14-17(3)24(18(4)15-21)19-8-10-20(11-9-19)27(28,29)30/h8-15H,6-7,16H2,1-5H3.
What are the key properties of methyl 5-[3-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]pentan-3-yl]thiophene-2-carboxylate?
methyl 5-[3-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]pentan-3-yl]thiophene-2-carboxylate has a molecular weight of 490.59 g/mol, XLogP of 7.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]pentan-3-yl]thiophene-2-carboxylate is sourced from PubChem (CID 59356038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).