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

C27H25F3O3S — CID 58721976

IUPACmethyl 2-[2-methyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate
SMILESCOC(=O)COc1ccc(SC/C=C(/c2cccc(C)c2)c2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C27H25F3O3S/c1-18-6-4-7-20(14-18)24(21-8-5-9-22(16-21)27(28,29)30)12-13-34-23-10-11-25(19(2)15-23)33-17-26(31)32-3/h4-12,14-16H,13,17H2,1-3H3/b24-12-
InChIKeyDKHCOQDHJOTSDA-MSXFZWOLSA-N
MW486.56 g/mol
LogP7.10
Rot. Bonds8

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

methyl 2-[2-methyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate (PubChem CID 58721976) has the molecular formula C27H25F3O3S and a molecular weight of 486.56 g/mol. Its IUPAC name is methyl 2-[2-methyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate
PubChem CID58721976
Molecular FormulaC27H25F3O3S
Molecular Weight486.56 g/mol
Exact Mass486.15
IUPAC Namemethyl 2-[2-methyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate
SMILESCOC(=O)COc1ccc(SC/C=C(/c2cccc(C)c2)c2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C27H25F3O3S/c1-18-6-4-7-20(14-18)24(21-8-5-9-22(16-21)27(28,29)30)12-13-34-23-10-11-25(19(2)15-23)33-17-26(31)32-3/h4-12,14-16H,13,17H2,1-3H3/b24-12-
InChIKeyDKHCOQDHJOTSDA-MSXFZWOLSA-N
XLogP7.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate?
The IUPAC name of methyl 2-[2-methyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate (CID 58721976) is methyl 2-[2-methyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate.
What is the SMILES notation for methyl 2-[2-methyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate?
The canonical SMILES for methyl 2-[2-methyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate is COC(=O)COc1ccc(SC/C=C(/c2cccc(C)c2)c2cccc(C(F)(F)F)c2)cc1C.
What is the InChIKey of methyl 2-[2-methyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate?
The InChIKey is DKHCOQDHJOTSDA-MSXFZWOLSA-N. The full InChI is InChI=1S/C27H25F3O3S/c1-18-6-4-7-20(14-18)24(21-8-5-9-22(16-21)27(28,29)30)12-13-34-23-10-11-25(19(2)15-23)33-17-26(31)32-3/h4-12,14-16H,13,17H2,1-3H3/b24-12-.
What are the key properties of methyl 2-[2-methyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate?
methyl 2-[2-methyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate has a molecular weight of 486.56 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methyl-4-[(Z)-3-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetate is sourced from PubChem (CID 58721976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).