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

C30H31F3O3S — CID 11341518

IUPACethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylbutanoate
SMILESCCOC(=O)C(C)(CC)Sc1ccc(OC/C=C(\C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C30H31F3O3S/c1-5-29(4,28(34)35-6-2)37-27-17-15-26(16-18-27)36-20-19-21(3)22-7-9-23(10-8-22)24-11-13-25(14-12-24)30(31,32)33/h7-19H,5-6,20H2,1-4H3/b21-19+
InChIKeyQWRAQZFRNCAPPK-XUTLUUPISA-N
MW528.64 g/mol
LogP8.68
Rot. Bonds10

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

ethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylbutanoate (PubChem CID 11341518) has the molecular formula C30H31F3O3S and a molecular weight of 528.64 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylbutanoate
PubChem CID11341518
Molecular FormulaC30H31F3O3S
Molecular Weight528.64 g/mol
Exact Mass528.19
IUPAC Nameethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylbutanoate
SMILESCCOC(=O)C(C)(CC)Sc1ccc(OC/C=C(\C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C30H31F3O3S/c1-5-29(4,28(34)35-6-2)37-27-17-15-26(16-18-27)36-20-19-21(3)22-7-9-23(10-8-22)24-11-13-25(14-12-24)30(31,32)33/h7-19H,5-6,20H2,1-4H3/b21-19+
InChIKeyQWRAQZFRNCAPPK-XUTLUUPISA-N
XLogP8.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.64
LogP ≤ 58.68
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]sulfanylbutanoate?
The IUPAC name of ethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylbutanoate (CID 11341518) is ethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylbutanoate.
What is the SMILES notation for ethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylbutanoate?
The canonical SMILES for ethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylbutanoate is CCOC(=O)C(C)(CC)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]sulfanylbutanoate?
The InChIKey is QWRAQZFRNCAPPK-XUTLUUPISA-N. The full InChI is InChI=1S/C30H31F3O3S/c1-5-29(4,28(34)35-6-2)37-27-17-15-26(16-18-27)36-20-19-21(3)22-7-9-23(10-8-22)24-11-13-25(14-12-24)30(31,32)33/h7-19H,5-6,20H2,1-4H3/b21-19+.
What are the key properties of ethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylbutanoate?
ethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylbutanoate has a molecular weight of 528.64 g/mol, XLogP of 8.68, 10 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]sulfanylbutanoate is sourced from PubChem (CID 11341518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).