methyl 3-[2-methyl-4-[3-[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoyl]phenyl]propanoate

C28H29F3O3S — CID 69007255

IUPACmethyl 3-[2-methyl-4-[3-[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(C(=O)CCc2sc(-c3ccc(C(F)(F)F)cc3)cc2C(C)C)cc1C
InChIInChI=1S/C28H29F3O3S/c1-17(2)23-16-26(20-7-10-22(11-8-20)28(29,30)31)35-25(23)13-12-24(32)21-6-5-19(18(3)15-21)9-14-27(33)34-4/h5-8,10-11,15-17H,9,12-14H2,1-4H3
InChIKeyUPUQWOFJBQSIQM-UHFFFAOYSA-N
MW502.60 g/mol
LogP7.79
Rot. Bonds9

About methyl 3-[2-methyl-4-[3-[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoyl]phenyl]propanoate

methyl 3-[2-methyl-4-[3-[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoyl]phenyl]propanoate (PubChem CID 69007255) has the molecular formula C28H29F3O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is methyl 3-[2-methyl-4-[3-[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-methyl-4-[3-[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoyl]phenyl]propanoate
PubChem CID69007255
Molecular FormulaC28H29F3O3S
Molecular Weight502.60 g/mol
Exact Mass502.18
IUPAC Namemethyl 3-[2-methyl-4-[3-[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(C(=O)CCc2sc(-c3ccc(C(F)(F)F)cc3)cc2C(C)C)cc1C
InChIInChI=1S/C28H29F3O3S/c1-17(2)23-16-26(20-7-10-22(11-8-20)28(29,30)31)35-25(23)13-12-24(32)21-6-5-19(18(3)15-21)9-14-27(33)34-4/h5-8,10-11,15-17H,9,12-14H2,1-4H3
InChIKeyUPUQWOFJBQSIQM-UHFFFAOYSA-N
XLogP7.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[2-methyl-4-[3-[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoyl]phenyl]propanoate with MolForge

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Related Compounds

O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate
CID 87723146
3-[2-methyl-4-[4-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-1-en-2-yl]phenyl]propanoic acid
CID 24852524
2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoic acid
CID 67418251
3-[2-methyl-4-(trifluoromethyl)phenyl]-1-phenylpropan-1-one
CID 102755961
methyl 2-[2-methyl-4-[3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propanoyl]phenoxy]acetate
CID 69445289
methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 146008143
3-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid;3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
CID 158313027
methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 91113479
methyl 3-[2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]propanoate
CID 87834514
3-[4-[1-[3-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethylsulfanyl]-2-methylphenyl]propanoic acid
CID 10255194
ethyl 2-methyl-2-[2-methyl-5-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate
CID 67418405
3-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 24725641

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methyl-4-[3-[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoyl]phenyl]propanoate?
The IUPAC name of methyl 3-[2-methyl-4-[3-[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoyl]phenyl]propanoate (CID 69007255) is methyl 3-[2-methyl-4-[3-[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-methyl-4-[3-[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[2-methyl-4-[3-[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoyl]phenyl]propanoate is COC(=O)CCc1ccc(C(=O)CCc2sc(-c3ccc(C(F)(F)F)cc3)cc2C(C)C)cc1C.
What is the InChIKey of methyl 3-[2-methyl-4-[3-[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoyl]phenyl]propanoate?
The InChIKey is UPUQWOFJBQSIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3O3S/c1-17(2)23-16-26(20-7-10-22(11-8-20)28(29,30)31)35-25(23)13-12-24(32)21-6-5-19(18(3)15-21)9-14-27(33)34-4/h5-8,10-11,15-17H,9,12-14H2,1-4H3.
What are the key properties of methyl 3-[2-methyl-4-[3-[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoyl]phenyl]propanoate?
methyl 3-[2-methyl-4-[3-[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoyl]phenyl]propanoate has a molecular weight of 502.60 g/mol, XLogP of 7.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methyl-4-[3-[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoyl]phenyl]propanoate is sourced from PubChem (CID 69007255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).