2-chloro-4-ethoxy-1-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]benzene

C19H18ClF3O2S — CID 58534104

IUPAC2-chloro-4-ethoxy-1-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]benzene
SMILESC=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC)cc1Cl
InChIInChI=1S/C19H18ClF3O2S/c1-3-24-16-8-9-18(17(20)10-16)26-12-13(2)11-25-15-6-4-14(5-7-15)19(21,22)23/h4-10H,2-3,11-12H2,1H3
InChIKeyPBCNMWBTUAXIJE-UHFFFAOYSA-N
MW402.87 g/mol
LogP6.48
Rot. Bonds8

About 2-chloro-4-ethoxy-1-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]benzene

2-chloro-4-ethoxy-1-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]benzene (PubChem CID 58534104) has the molecular formula C19H18ClF3O2S and a molecular weight of 402.87 g/mol. Its IUPAC name is 2-chloro-4-ethoxy-1-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]benzene.

Molecular Properties

Compound Name2-chloro-4-ethoxy-1-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]benzene
PubChem CID58534104
Molecular FormulaC19H18ClF3O2S
Molecular Weight402.87 g/mol
Exact Mass402.07
IUPAC Name2-chloro-4-ethoxy-1-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]benzene
SMILESC=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC)cc1Cl
InChIInChI=1S/C19H18ClF3O2S/c1-3-24-16-8-9-18(17(20)10-16)26-12-13(2)11-25-15-6-4-14(5-7-15)19(21,22)23/h4-10H,2-3,11-12H2,1H3
InChIKeyPBCNMWBTUAXIJE-UHFFFAOYSA-N
XLogP6.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.87
LogP ≤ 56.48
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

2-[3-Chloro-4-({2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl}sulfanyl)phenoxy]acetic acid
CID 11396352
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(4-chlorophenyl)sulfane
CID 162623263
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(4-chlorophenyl)sulfane
CID 162623314
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(4-methoxyphenyl)sulfane
CID 162623329
1-Chloro-4-[[4-(methylthio)phenoxy]methyl]benzene
CID 19797095
1,3-dichloro-2-[(E)-3,3,3-trifluoro-2-(4-methoxyphenyl)prop-1-enyl]sulfanylbenzene
CID 101766111
2-Chloro-1-(4-methylsulfanylphenoxy)-4-(trifluoromethyl)benzene
CID 20370660
2-Chloro-1-(4-methylsulfinylphenoxy)-4-(trifluoromethyl)benzene
CID 20370668
2-[Chloro(difluoro)methyl]-5-[(4-ethylsulfanylphenyl)methoxy]-1,3-difluorobenzene
CID 20654138
2-[4-[3,3-Bis[4-(trifluoromethoxy)phenyl]prop-2-enylsulfanyl]-3-chlorophenoxy]acetic acid
CID 21907785
2-[3-chloro-4-[(Z)-3-phenyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 21908265
2-Chloro-1-[(4-methoxyphenyl)sulfanyl]-4-(trifluoromethyl)benzene
CID 22761246

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethoxy-1-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]benzene?
The IUPAC name of 2-chloro-4-ethoxy-1-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]benzene (CID 58534104) is 2-chloro-4-ethoxy-1-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]benzene.
What is the SMILES notation for 2-chloro-4-ethoxy-1-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]benzene?
The canonical SMILES for 2-chloro-4-ethoxy-1-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]benzene is C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC)cc1Cl.
What is the InChIKey of 2-chloro-4-ethoxy-1-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]benzene?
The InChIKey is PBCNMWBTUAXIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3O2S/c1-3-24-16-8-9-18(17(20)10-16)26-12-13(2)11-25-15-6-4-14(5-7-15)19(21,22)23/h4-10H,2-3,11-12H2,1H3.
What are the key properties of 2-chloro-4-ethoxy-1-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]benzene?
2-chloro-4-ethoxy-1-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]benzene has a molecular weight of 402.87 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethoxy-1-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]benzene is sourced from PubChem (CID 58534104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).