ethyl 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate

C29H33F3O3S — CID 59356029

IUPACethyl 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(CCC(F)(F)F)Oc2cc(C)c(-c3ccc(C(C)(C)C)cc3)c(C)c2)s1
InChIInChI=1S/C29H33F3O3S/c1-7-34-27(33)25-13-12-24(36-25)23(14-15-29(30,31)32)35-22-16-18(2)26(19(3)17-22)20-8-10-21(11-9-20)28(4,5)6/h8-13,16-17,23H,7,14-15H2,1-6H3
InChIKeyWEKMNICKDQGVAQ-UHFFFAOYSA-N
MW518.64 g/mol
LogP8.97
Rot. Bonds8

About ethyl 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate

ethyl 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate (PubChem CID 59356029) has the molecular formula C29H33F3O3S and a molecular weight of 518.64 g/mol. Its IUPAC name is ethyl 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate
PubChem CID59356029
Molecular FormulaC29H33F3O3S
Molecular Weight518.64 g/mol
Exact Mass518.21
IUPAC Nameethyl 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(CCC(F)(F)F)Oc2cc(C)c(-c3ccc(C(C)(C)C)cc3)c(C)c2)s1
InChIInChI=1S/C29H33F3O3S/c1-7-34-27(33)25-13-12-24(36-25)23(14-15-29(30,31)32)35-22-16-18(2)26(19(3)17-22)20-8-10-21(11-9-20)28(4,5)6/h8-13,16-17,23H,7,14-15H2,1-6H3
InChIKeyWEKMNICKDQGVAQ-UHFFFAOYSA-N
XLogP8.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate (CID 59356029) is ethyl 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate is CCOC(=O)c1ccc(C(CCC(F)(F)F)Oc2cc(C)c(-c3ccc(C(C)(C)C)cc3)c(C)c2)s1.
What is the InChIKey of ethyl 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate?
The InChIKey is WEKMNICKDQGVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3O3S/c1-7-34-27(33)25-13-12-24(36-25)23(14-15-29(30,31)32)35-22-16-18(2)26(19(3)17-22)20-8-10-21(11-9-20)28(4,5)6/h8-13,16-17,23H,7,14-15H2,1-6H3.
What are the key properties of ethyl 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate?
ethyl 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate has a molecular weight of 518.64 g/mol, XLogP of 8.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]thiophene-2-carboxylate is sourced from PubChem (CID 59356029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).