ethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate

C28H29F3O4S — CID 66940789

IUPACethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
SMILESCCOC(=O)C(CC(C)C)c1ccc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H29F3O4S/c1-5-35-27(32)26(16-18(2)3)21-10-15-24(19-8-13-23(14-9-19)36(4,33)34)25(17-21)20-6-11-22(12-7-20)28(29,30)31/h6-15,17-18,26H,5,16H2,1-4H3
InChIKeyFBZWHFHZDBZTJS-UHFFFAOYSA-N
MW518.60 g/mol
LogP7.14
Rot. Bonds8

About ethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate

ethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate (PubChem CID 66940789) 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)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
PubChem CID66940789
Molecular FormulaC28H29F3O4S
Molecular Weight518.60 g/mol
Exact Mass518.17
IUPAC Nameethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
SMILESCCOC(=O)C(CC(C)C)c1ccc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H29F3O4S/c1-5-35-27(32)26(16-18(2)3)21-10-15-24(19-8-13-23(14-9-19)36(4,33)34)25(17-21)20-6-11-22(12-7-20)28(29,30)31/h6-15,17-18,26H,5,16H2,1-4H3
InChIKeyFBZWHFHZDBZTJS-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)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
The IUPAC name of ethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate (CID 66940789) is ethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate.
What is the SMILES notation for ethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
The canonical SMILES for ethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate is CCOC(=O)C(CC(C)C)c1ccc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of ethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
The InChIKey is FBZWHFHZDBZTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3O4S/c1-5-35-27(32)26(16-18(2)3)21-10-15-24(19-8-13-23(14-9-19)36(4,33)34)25(17-21)20-6-11-22(12-7-20)28(29,30)31/h6-15,17-18,26H,5,16H2,1-4H3.
What are the key properties of ethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate?
ethyl 4-methyl-2-[4-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]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)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate is sourced from PubChem (CID 66940789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).