ethyl 3-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenyl]propanoate

C33H31F3O2S — CID 70935122

IUPACethyl 3-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(SC(Cc2ccccc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1C
InChIInChI=1S/C33H31F3O2S/c1-3-38-32(37)20-16-25-15-19-30(21-23(25)2)39-31(22-24-7-5-4-6-8-24)28-11-9-26(10-12-28)27-13-17-29(18-14-27)33(34,35)36/h4-15,17-19,21,31H,3,16,20,22H2,1-2H3
InChIKeyUJHFZFDILJFAEM-UHFFFAOYSA-N
MW548.67 g/mol
LogP9.25
Rot. Bonds10

About ethyl 3-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenyl]propanoate

ethyl 3-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenyl]propanoate (PubChem CID 70935122) has the molecular formula C33H31F3O2S and a molecular weight of 548.67 g/mol. Its IUPAC name is ethyl 3-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenyl]propanoate
PubChem CID70935122
Molecular FormulaC33H31F3O2S
Molecular Weight548.67 g/mol
Exact Mass548.20
IUPAC Nameethyl 3-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(SC(Cc2ccccc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1C
InChIInChI=1S/C33H31F3O2S/c1-3-38-32(37)20-16-25-15-19-30(21-23(25)2)39-31(22-24-7-5-4-6-8-24)28-11-9-26(10-12-28)27-13-17-29(18-14-27)33(34,35)36/h4-15,17-19,21,31H,3,16,20,22H2,1-2H3
InChIKeyUJHFZFDILJFAEM-UHFFFAOYSA-N
XLogP9.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenyl]propanoate?
The IUPAC name of ethyl 3-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenyl]propanoate (CID 70935122) is ethyl 3-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenyl]propanoate?
The canonical SMILES for ethyl 3-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenyl]propanoate is CCOC(=O)CCc1ccc(SC(Cc2ccccc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1C.
What is the InChIKey of ethyl 3-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenyl]propanoate?
The InChIKey is UJHFZFDILJFAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3O2S/c1-3-38-32(37)20-16-25-15-19-30(21-23(25)2)39-31(22-24-7-5-4-6-8-24)28-11-9-26(10-12-28)27-13-17-29(18-14-27)33(34,35)36/h4-15,17-19,21,31H,3,16,20,22H2,1-2H3.
What are the key properties of ethyl 3-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenyl]propanoate?
ethyl 3-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenyl]propanoate has a molecular weight of 548.67 g/mol, XLogP of 9.25, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenyl]propanoate is sourced from PubChem (CID 70935122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).