[3-methoxy-2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate

C19H19F3O4S — CID 144860986

IUPAC[3-methoxy-2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(OC)c1COc1cc(C)c(S)cc1C(F)(F)F
InChIInChI=1S/C19H19F3O4S/c1-4-18(23)26-15-7-5-6-14(24-3)12(15)10-25-16-8-11(2)17(27)9-13(16)19(20,21)22/h5-9,27H,4,10H2,1-3H3
InChIKeyKAKGTKWAXLOYJJ-UHFFFAOYSA-N
MW400.42 g/mol
LogP5.21
Rot. Bonds6

About [3-methoxy-2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate

[3-methoxy-2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate (PubChem CID 144860986) has the molecular formula C19H19F3O4S and a molecular weight of 400.42 g/mol. Its IUPAC name is [3-methoxy-2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-methoxy-2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate
PubChem CID144860986
Molecular FormulaC19H19F3O4S
Molecular Weight400.42 g/mol
Exact Mass400.10
IUPAC Name[3-methoxy-2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(OC)c1COc1cc(C)c(S)cc1C(F)(F)F
InChIInChI=1S/C19H19F3O4S/c1-4-18(23)26-15-7-5-6-14(24-3)12(15)10-25-16-8-11(2)17(27)9-13(16)19(20,21)22/h5-9,27H,4,10H2,1-3H3
InChIKeyKAKGTKWAXLOYJJ-UHFFFAOYSA-N
XLogP5.21
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.42
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646125
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl] propanoate
CID 122650057
[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122649810
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate
CID 122649601
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate
CID 122626526
[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate
CID 122649243
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122649443
[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate
CID 122626749
[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
CID 122646090
[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646112
methyl [3-methyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] carbonate
CID 122645421
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
CID 122646138

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate?
The IUPAC name of [3-methoxy-2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate (CID 144860986) is [3-methoxy-2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate.
What is the SMILES notation for [3-methoxy-2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate?
The canonical SMILES for [3-methoxy-2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate is CCC(=O)Oc1cccc(OC)c1COc1cc(C)c(S)cc1C(F)(F)F.
What is the InChIKey of [3-methoxy-2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate?
The InChIKey is KAKGTKWAXLOYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O4S/c1-4-18(23)26-15-7-5-6-14(24-3)12(15)10-25-16-8-11(2)17(27)9-13(16)19(20,21)22/h5-9,27H,4,10H2,1-3H3.
What are the key properties of [3-methoxy-2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate?
[3-methoxy-2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate has a molecular weight of 400.42 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate is sourced from PubChem (CID 144860986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).