ethyl 4-methyl-2-[4-(4-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate

C26H27F3O2S — CID 66940744

IUPACethyl 4-methyl-2-[4-(4-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
SMILESCCOC(=O)C(CC(C)C)c1ccc(-c2cc(C)cs2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H27F3O2S/c1-5-31-25(30)23(12-16(2)3)19-8-11-21(24-13-17(4)15-32-24)22(14-19)18-6-9-20(10-7-18)26(27,28)29/h6-11,13-16,23H,5,12H2,1-4H3
InChIKeyIHHBAGZDHYTHQX-UHFFFAOYSA-N
MW460.56 g/mol
LogP8.10
Rot. Bonds7

About ethyl 4-methyl-2-[4-(4-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate

ethyl 4-methyl-2-[4-(4-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate (PubChem CID 66940744) has the molecular formula C26H27F3O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is ethyl 4-methyl-2-[4-(4-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[4-(4-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
PubChem CID66940744
Molecular FormulaC26H27F3O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC Nameethyl 4-methyl-2-[4-(4-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
SMILESCCOC(=O)C(CC(C)C)c1ccc(-c2cc(C)cs2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H27F3O2S/c1-5-31-25(30)23(12-16(2)3)19-8-11-21(24-13-17(4)15-32-24)22(14-19)18-6-9-20(10-7-18)26(27,28)29/h6-11,13-16,23H,5,12H2,1-4H3
InChIKeyIHHBAGZDHYTHQX-UHFFFAOYSA-N
XLogP8.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[4-(4-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
The IUPAC name of ethyl 4-methyl-2-[4-(4-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate (CID 66940744) is ethyl 4-methyl-2-[4-(4-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate.
What is the SMILES notation for ethyl 4-methyl-2-[4-(4-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
The canonical SMILES for ethyl 4-methyl-2-[4-(4-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate is CCOC(=O)C(CC(C)C)c1ccc(-c2cc(C)cs2)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of ethyl 4-methyl-2-[4-(4-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
The InChIKey is IHHBAGZDHYTHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3O2S/c1-5-31-25(30)23(12-16(2)3)19-8-11-21(24-13-17(4)15-32-24)22(14-19)18-6-9-20(10-7-18)26(27,28)29/h6-11,13-16,23H,5,12H2,1-4H3.
What are the key properties of ethyl 4-methyl-2-[4-(4-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
ethyl 4-methyl-2-[4-(4-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate has a molecular weight of 460.56 g/mol, XLogP of 8.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[4-(4-methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate is sourced from PubChem (CID 66940744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).