methyl 2-[2-ethyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate

C28H27F3O3S — CID 58721974

IUPACmethyl 2-[2-ethyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate
SMILESCCc1cc(SC/C=C(/c2cccc(C)c2)c2cccc(C(F)(F)F)c2)ccc1OCC(=O)OC
InChIInChI=1S/C28H27F3O3S/c1-4-20-17-24(11-12-26(20)34-18-27(32)33-3)35-14-13-25(21-8-5-7-19(2)15-21)22-9-6-10-23(16-22)28(29,30)31/h5-13,15-17H,4,14,18H2,1-3H3/b25-13-
InChIKeyKDAYZACHMSARQF-MXAYSNPKSA-N
MW500.58 g/mol
LogP7.35
Rot. Bonds9

About methyl 2-[2-ethyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate

methyl 2-[2-ethyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate (PubChem CID 58721974) has the molecular formula C28H27F3O3S and a molecular weight of 500.58 g/mol. Its IUPAC name is methyl 2-[2-ethyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-ethyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate
PubChem CID58721974
Molecular FormulaC28H27F3O3S
Molecular Weight500.58 g/mol
Exact Mass500.16
IUPAC Namemethyl 2-[2-ethyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate
SMILESCCc1cc(SC/C=C(/c2cccc(C)c2)c2cccc(C(F)(F)F)c2)ccc1OCC(=O)OC
InChIInChI=1S/C28H27F3O3S/c1-4-20-17-24(11-12-26(20)34-18-27(32)33-3)35-14-13-25(21-8-5-7-19(2)15-21)22-9-6-10-23(16-22)28(29,30)31/h5-13,15-17H,4,14,18H2,1-3H3/b25-13-
InChIKeyKDAYZACHMSARQF-MXAYSNPKSA-N
XLogP7.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-ethyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate?
The IUPAC name of methyl 2-[2-ethyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate (CID 58721974) is methyl 2-[2-ethyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate.
What is the SMILES notation for methyl 2-[2-ethyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate?
The canonical SMILES for methyl 2-[2-ethyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate is CCc1cc(SC/C=C(/c2cccc(C)c2)c2cccc(C(F)(F)F)c2)ccc1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-ethyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate?
The InChIKey is KDAYZACHMSARQF-MXAYSNPKSA-N. The full InChI is InChI=1S/C28H27F3O3S/c1-4-20-17-24(11-12-26(20)34-18-27(32)33-3)35-14-13-25(21-8-5-7-19(2)15-21)22-9-6-10-23(16-22)28(29,30)31/h5-13,15-17H,4,14,18H2,1-3H3/b25-13-.
What are the key properties of methyl 2-[2-ethyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate?
methyl 2-[2-ethyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate has a molecular weight of 500.58 g/mol, XLogP of 7.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-ethyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate is sourced from PubChem (CID 58721974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).