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

C26H24F6O3S — CID 59356044

IUPACethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(CCC(F)(F)F)Oc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)s1
InChIInChI=1S/C26H24F6O3S/c1-4-34-24(33)22-10-9-21(36-22)20(11-12-25(27,28)29)35-19-13-15(2)23(16(3)14-19)17-5-7-18(8-6-17)26(30,31)32/h5-10,13-14,20H,4,11-12H2,1-3H3
InChIKeyWASMNGJOZJWCLM-UHFFFAOYSA-N
MW530.53 g/mol
LogP8.69
Rot. Bonds8

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

ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate (PubChem CID 59356044) has the molecular formula C26H24F6O3S and a molecular weight of 530.53 g/mol. Its IUPAC name is ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate
PubChem CID59356044
Molecular FormulaC26H24F6O3S
Molecular Weight530.53 g/mol
Exact Mass530.14
IUPAC Nameethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(CCC(F)(F)F)Oc2cc(C)c(-c3ccc(C(F)(F)F)cc3)c(C)c2)s1
InChIInChI=1S/C26H24F6O3S/c1-4-34-24(33)22-10-9-21(36-22)20(11-12-25(27,28)29)35-19-13-15(2)23(16(3)14-19)17-5-7-18(8-6-17)26(30,31)32/h5-10,13-14,20H,4,11-12H2,1-3H3
InChIKeyWASMNGJOZJWCLM-UHFFFAOYSA-N
XLogP8.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.53
LogP ≤ 58.69
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]-4,4,4-trifluorobutyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate (CID 59356044) is ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate is CCOC(=O)c1ccc(C(CCC(F)(F)F)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]-4,4,4-trifluorobutyl]thiophene-2-carboxylate?
The InChIKey is WASMNGJOZJWCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F6O3S/c1-4-34-24(33)22-10-9-21(36-22)20(11-12-25(27,28)29)35-19-13-15(2)23(16(3)14-19)17-5-7-18(8-6-17)26(30,31)32/h5-10,13-14,20H,4,11-12H2,1-3H3.
What are the key properties of ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate?
ethyl 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate has a molecular weight of 530.53 g/mol, XLogP of 8.69, 8 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]-4,4,4-trifluorobutyl]thiophene-2-carboxylate is sourced from PubChem (CID 59356044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).