1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfinyl]benzene

C19H19F3O3S — CID 70657644

IUPAC1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfinyl]benzene
SMILESC=C(COc1ccc(C(F)(F)F)cc1)CS(=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C19H19F3O3S/c1-13(11-25-16-6-4-15(5-7-16)19(20,21)22)12-26(23)17-8-9-18(24-3)14(2)10-17/h4-10H,1,11-12H2,2-3H3
InChIKeyWMWCJGWPNGHRGK-UHFFFAOYSA-N
MW384.42 g/mol
LogP4.77
Rot. Bonds7

About 1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfinyl]benzene

1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfinyl]benzene (PubChem CID 70657644) has the molecular formula C19H19F3O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is 1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfinyl]benzene.

Molecular Properties

Compound Name1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfinyl]benzene
PubChem CID70657644
Molecular FormulaC19H19F3O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC Name1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfinyl]benzene
SMILESC=C(COc1ccc(C(F)(F)F)cc1)CS(=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C19H19F3O3S/c1-13(11-25-16-6-4-15(5-7-16)19(20,21)22)12-26(23)17-8-9-18(24-3)14(2)10-17/h4-10H,1,11-12H2,2-3H3
InChIKeyWMWCJGWPNGHRGK-UHFFFAOYSA-N
XLogP4.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Seladelpar
CID 11236126
2-(2-Methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 11418941
(R)-2-(2-methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 16726113
2-(4-(2-(Ethoxymethyl)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11155356
2-[4-({3,3-Difluoro-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl}sulfanyl)-2-methylphenoxy]acetic acid
CID 11282309
2-[2-Methyl-4-({3-methyl-2-[4-(trifluoromethyl)phenoxymethyl]but-2-en-1-yl}sulfanyl)phenoxy]acetic acid
CID 11293589
2-{2-Methyl-4-[({1-[4-(trifluoromethyl)phenoxymethyl]cyclopropyl}methyl)sulfanyl]phenoxy}acetic acid
CID 11339310
(S)-2-(4-(2-ethoxy-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11351266
2-(2-methyl-4-{[(2E)-3-phenyl-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl]sulfanyl}phenoxy)acetic acid
CID 11352276
2-[4-({2,2-Difluoro-3-[4-(trifluoromethyl)phenoxy]propyl}sulfanyl)-2-methylphenoxy]acetic acid
CID 11373952
2-[2-Methyl-4-({2-propyl-2-[4-(trifluoromethyl)phenoxymethyl]pentyl}sulfanyl)phenoxy]acetic acid
CID 11397569
MBX-8025 (Seladelpar)
CID 11476297

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfinyl]benzene?
The IUPAC name of 1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfinyl]benzene (CID 70657644) is 1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfinyl]benzene.
What is the SMILES notation for 1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfinyl]benzene?
The canonical SMILES for 1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfinyl]benzene is C=C(COc1ccc(C(F)(F)F)cc1)CS(=O)c1ccc(OC)c(C)c1.
What is the InChIKey of 1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfinyl]benzene?
The InChIKey is WMWCJGWPNGHRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O3S/c1-13(11-25-16-6-4-15(5-7-16)19(20,21)22)12-26(23)17-8-9-18(24-3)14(2)10-17/h4-10H,1,11-12H2,2-3H3.
What are the key properties of 1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfinyl]benzene?
1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfinyl]benzene has a molecular weight of 384.42 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfinyl]benzene is sourced from PubChem (CID 70657644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).