ethyl 2-[2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-oxoacetate

C27H25F3O4S — CID 58007831

IUPACethyl 2-[2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Sc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H25F3O4S/c1-5-33-25(32)24(31)22-15-8-18(17-6-11-20(12-7-17)34-27(28,29)30)16-23(22)35-21-13-9-19(10-14-21)26(2,3)4/h6-16H,5H2,1-4H3
InChIKeyAZIOTTKAUAJFJI-UHFFFAOYSA-N
MW502.55 g/mol
LogP7.45
Rot. Bonds7

About ethyl 2-[2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-oxoacetate

ethyl 2-[2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-oxoacetate (PubChem CID 58007831) has the molecular formula C27H25F3O4S and a molecular weight of 502.55 g/mol. Its IUPAC name is ethyl 2-[2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-oxoacetate
PubChem CID58007831
Molecular FormulaC27H25F3O4S
Molecular Weight502.55 g/mol
Exact Mass502.14
IUPAC Nameethyl 2-[2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Sc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H25F3O4S/c1-5-33-25(32)24(31)22-15-8-18(17-6-11-20(12-7-17)34-27(28,29)30)16-23(22)35-21-13-9-19(10-14-21)26(2,3)4/h6-16H,5H2,1-4H3
InChIKeyAZIOTTKAUAJFJI-UHFFFAOYSA-N
XLogP7.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-oxoacetate (CID 58007831) is ethyl 2-[2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1Sc1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-oxoacetate?
The InChIKey is AZIOTTKAUAJFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3O4S/c1-5-33-25(32)24(31)22-15-8-18(17-6-11-20(12-7-17)34-27(28,29)30)16-23(22)35-21-13-9-19(10-14-21)26(2,3)4/h6-16H,5H2,1-4H3.
What are the key properties of ethyl 2-[2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-oxoacetate?
ethyl 2-[2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-oxoacetate has a molecular weight of 502.55 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-oxoacetate is sourced from PubChem (CID 58007831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).