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

C24H23F3O3S — CID 67485105

IUPACethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(C)Oc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)s1
InChIInChI=1S/C24H23F3O3S/c1-5-29-23(28)21-11-10-20(31-21)16(4)30-19-12-14(2)22(15(3)13-19)17-6-8-18(9-7-17)24(25,26)27/h6-13,16H,5H2,1-4H3
InChIKeyQEVMHMMNBWQAIS-UHFFFAOYSA-N
MW448.51 g/mol
LogP7.37
Rot. Bonds6

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

ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carboxylate (PubChem CID 67485105) has the molecular formula C24H23F3O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carboxylate
PubChem CID67485105
Molecular FormulaC24H23F3O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Nameethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(C)Oc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)s1
InChIInChI=1S/C24H23F3O3S/c1-5-29-23(28)21-11-10-20(31-21)16(4)30-19-12-14(2)22(15(3)13-19)17-6-8-18(9-7-17)24(25,26)27/h6-13,16H,5H2,1-4H3
InChIKeyQEVMHMMNBWQAIS-UHFFFAOYSA-N
XLogP7.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carboxylate (CID 67485105) is ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carboxylate is CCOC(=O)c1ccc(C(C)Oc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)s1.
What is the InChIKey of ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carboxylate?
The InChIKey is QEVMHMMNBWQAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3O3S/c1-5-29-23(28)21-11-10-20(31-21)16(4)30-19-12-14(2)22(15(3)13-19)17-6-8-18(9-7-17)24(25,26)27/h6-13,16H,5H2,1-4H3.
What are the key properties of ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carboxylate?
ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carboxylate has a molecular weight of 448.51 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carboxylate is sourced from PubChem (CID 67485105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).