ethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoate

C28H29F3O4S — CID 68853230

IUPACethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoate
SMILESCCOC(=O)C(CC(C)C)c1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1C(F)(F)F
InChIInChI=1S/C28H29F3O4S/c1-5-35-27(32)25(15-18(2)3)24-16-22(19-9-7-6-8-10-19)23(17-26(24)28(29,30)31)20-11-13-21(14-12-20)36(4,33)34/h6-14,16-18,25H,5,15H2,1-4H3
InChIKeyPEHLRHSFJULIMT-UHFFFAOYSA-N
MW518.60 g/mol
LogP7.14
Rot. Bonds8

About ethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoate

ethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoate (PubChem CID 68853230) has the molecular formula C28H29F3O4S and a molecular weight of 518.60 g/mol. Its IUPAC name is ethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoate
PubChem CID68853230
Molecular FormulaC28H29F3O4S
Molecular Weight518.60 g/mol
Exact Mass518.17
IUPAC Nameethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoate
SMILESCCOC(=O)C(CC(C)C)c1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1C(F)(F)F
InChIInChI=1S/C28H29F3O4S/c1-5-35-27(32)25(15-18(2)3)24-16-22(19-9-7-6-8-10-19)23(17-26(24)28(29,30)31)20-11-13-21(14-12-20)36(4,33)34/h6-14,16-18,25H,5,15H2,1-4H3
InChIKeyPEHLRHSFJULIMT-UHFFFAOYSA-N
XLogP7.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoate?
The IUPAC name of ethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoate (CID 68853230) is ethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoate.
What is the SMILES notation for ethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoate?
The canonical SMILES for ethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoate is CCOC(=O)C(CC(C)C)c1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1C(F)(F)F.
What is the InChIKey of ethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoate?
The InChIKey is PEHLRHSFJULIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3O4S/c1-5-35-27(32)25(15-18(2)3)24-16-22(19-9-7-6-8-10-19)23(17-26(24)28(29,30)31)20-11-13-21(14-12-20)36(4,33)34/h6-14,16-18,25H,5,15H2,1-4H3.
What are the key properties of ethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoate?
ethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoate has a molecular weight of 518.60 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)phenyl]pentanoate is sourced from PubChem (CID 68853230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).