ethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylpropanoate

C29H29F3O3S — CID 11191529

IUPACethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1ccc(OC/C=C(\C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C29H29F3O3S/c1-5-34-27(33)28(3,4)36-26-16-14-25(15-17-26)35-19-18-20(2)21-6-8-22(9-7-21)23-10-12-24(13-11-23)29(30,31)32/h6-18H,5,19H2,1-4H3/b20-18+
InChIKeyZANAJZHLHNZSFM-CZIZESTLSA-N
MW514.61 g/mol
LogP8.29
Rot. Bonds9

About ethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylpropanoate

ethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylpropanoate (PubChem CID 11191529) has the molecular formula C29H29F3O3S and a molecular weight of 514.61 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylpropanoate
PubChem CID11191529
Molecular FormulaC29H29F3O3S
Molecular Weight514.61 g/mol
Exact Mass514.18
IUPAC Nameethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1ccc(OC/C=C(\C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C29H29F3O3S/c1-5-34-27(33)28(3,4)36-26-16-14-25(15-17-26)35-19-18-20(2)21-6-8-22(9-7-21)23-10-12-24(13-11-23)29(30,31)32/h6-18H,5,19H2,1-4H3/b20-18+
InChIKeyZANAJZHLHNZSFM-CZIZESTLSA-N
XLogP8.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylpropanoate?
The IUPAC name of ethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylpropanoate (CID 11191529) is ethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylpropanoate is CCOC(=O)C(C)(C)Sc1ccc(OC/C=C(\C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of ethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylpropanoate?
The InChIKey is ZANAJZHLHNZSFM-CZIZESTLSA-N. The full InChI is InChI=1S/C29H29F3O3S/c1-5-34-27(33)28(3,4)36-26-16-14-25(15-17-26)35-19-18-20(2)21-6-8-22(9-7-21)23-10-12-24(13-11-23)29(30,31)32/h6-18H,5,19H2,1-4H3/b20-18+.
What are the key properties of ethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylpropanoate?
ethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylpropanoate has a molecular weight of 514.61 g/mol, XLogP of 8.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylpropanoate is sourced from PubChem (CID 11191529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).