1-methoxy-3-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]propan-2-one;1-methoxy-3-(2-propyl-4-sulfanylphenoxy)propan-2-one;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene

C56H60F6O8S2 — CID 159682863

IUPAC1-methoxy-3-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]propan-2-one;1-methoxy-3-(2-propyl-4-sulfanylphenoxy)propan-2-one;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
SMILESCCCc1cc(S)ccc1OCC(=O)COC.CCCc1cc(Sc2ccc(OCc3ccc(C(F)(F)F)cc3)c(C)c2)ccc1OCC(=O)COC.Cc1ccccc1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H29F3O4S.C15H13F3O.C13H18O3S/c1-4-5-21-15-25(11-13-27(21)35-18-23(32)17-33-3)36-24-10-12-26(19(2)14-24)34-16-20-6-8-22(9-7-20)28(29,30)31;1-11-4-2-3-5-14(11)19-10-12-6-8-13(9-7-12)15(16,17)18;1-3-4-10-7-12(17)5-6-13(10)16-9-11(14)8-15-2/h6-15H,4-5,16-18H2,1-3H3;2-9H,10H2,1H3;5-7,17H,3-4,8-9H2,1-2H3
InChIKeyMVKNVVVNHAOISZ-UHFFFAOYSA-N
MW1039.21 g/mol
LogP14.41
Rot. Bonds22

About 1-methoxy-3-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]propan-2-one;1-methoxy-3-(2-propyl-4-sulfanylphenoxy)propan-2-one;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene

1-methoxy-3-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]propan-2-one;1-methoxy-3-(2-propyl-4-sulfanylphenoxy)propan-2-one;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene (PubChem CID 159682863) has the molecular formula C56H60F6O8S2 and a molecular weight of 1039.21 g/mol. Its IUPAC name is 1-methoxy-3-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]propan-2-one;1-methoxy-3-(2-propyl-4-sulfanylphenoxy)propan-2-one;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene.

Molecular Properties

Compound Name1-methoxy-3-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]propan-2-one;1-methoxy-3-(2-propyl-4-sulfanylphenoxy)propan-2-one;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
PubChem CID159682863
Molecular FormulaC56H60F6O8S2
Molecular Weight1039.21 g/mol
Exact Mass1038.36
IUPAC Name1-methoxy-3-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]propan-2-one;1-methoxy-3-(2-propyl-4-sulfanylphenoxy)propan-2-one;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
SMILESCCCc1cc(S)ccc1OCC(=O)COC.CCCc1cc(Sc2ccc(OCc3ccc(C(F)(F)F)cc3)c(C)c2)ccc1OCC(=O)COC.Cc1ccccc1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H29F3O4S.C15H13F3O.C13H18O3S/c1-4-5-21-15-25(11-13-27(21)35-18-23(32)17-33-3)36-24-10-12-26(19(2)14-24)34-16-20-6-8-22(9-7-20)28(29,30)31;1-11-4-2-3-5-14(11)19-10-12-6-8-13(9-7-12)15(16,17)18;1-3-4-10-7-12(17)5-6-13(10)16-9-11(14)8-15-2/h6-15H,4-5,16-18H2,1-3H3;2-9H,10H2,1H3;5-7,17H,3-4,8-9H2,1-2H3
InChIKeyMVKNVVVNHAOISZ-UHFFFAOYSA-N
XLogP14.41
TPSA89.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.21
LogP ≤ 514.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-methoxy-3-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]propan-2-one;1-methoxy-3-(2-propyl-4-sulfanylphenoxy)propan-2-one;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene with MolForge

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Related Compounds

methyl 2-[5-methoxy-2-methyl-4-[[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenoxy]acetate
CID 20827045
2-(2-methylphenoxy)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26732852
ethyl 2-[4-[2-chloro-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-2-methylphenoxy]acetate
CID 20768114
2-(2-methylphenoxy)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 139247581
1-(bromomethyl)-4-(trifluoromethyl)benzene;2-methylphenol;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 157147743
ethane;1-[(4-fluorophenyl)methoxy]-2-methyl-4-(trifluoromethyl)benzene
CID 143034150
1-methoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-one
CID 107507935
N'-[2-(2-methylphenoxy)acetyl]-4-(trifluoromethyl)benzohydrazide
CID 8696577
ethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate
CID 67374887
1-tert-butyl-4-[(2-methylphenoxy)methyl]benzene
CID 59416571
2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524
1-ethyl-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene
CID 70863854

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]propan-2-one;1-methoxy-3-(2-propyl-4-sulfanylphenoxy)propan-2-one;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene?
The IUPAC name of 1-methoxy-3-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]propan-2-one;1-methoxy-3-(2-propyl-4-sulfanylphenoxy)propan-2-one;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene (CID 159682863) is 1-methoxy-3-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]propan-2-one;1-methoxy-3-(2-propyl-4-sulfanylphenoxy)propan-2-one;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene.
What is the SMILES notation for 1-methoxy-3-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]propan-2-one;1-methoxy-3-(2-propyl-4-sulfanylphenoxy)propan-2-one;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene?
The canonical SMILES for 1-methoxy-3-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]propan-2-one;1-methoxy-3-(2-propyl-4-sulfanylphenoxy)propan-2-one;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene is CCCc1cc(S)ccc1OCC(=O)COC.CCCc1cc(Sc2ccc(OCc3ccc(C(F)(F)F)cc3)c(C)c2)ccc1OCC(=O)COC.Cc1ccccc1OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-methoxy-3-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]propan-2-one;1-methoxy-3-(2-propyl-4-sulfanylphenoxy)propan-2-one;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene?
The InChIKey is MVKNVVVNHAOISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3O4S.C15H13F3O.C13H18O3S/c1-4-5-21-15-25(11-13-27(21)35-18-23(32)17-33-3)36-24-10-12-26(19(2)14-24)34-16-20-6-8-22(9-7-20)28(29,30)31;1-11-4-2-3-5-14(11)19-10-12-6-8-13(9-7-12)15(16,17)18;1-3-4-10-7-12(17)5-6-13(10)16-9-11(14)8-15-2/h6-15H,4-5,16-18H2,1-3H3;2-9H,10H2,1H3;5-7,17H,3-4,8-9H2,1-2H3.
What are the key properties of 1-methoxy-3-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]propan-2-one;1-methoxy-3-(2-propyl-4-sulfanylphenoxy)propan-2-one;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene?
1-methoxy-3-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]propan-2-one;1-methoxy-3-(2-propyl-4-sulfanylphenoxy)propan-2-one;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene has a molecular weight of 1039.21 g/mol, XLogP of 14.41, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[4-[3-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanyl-2-propylphenoxy]propan-2-one;1-methoxy-3-(2-propyl-4-sulfanylphenoxy)propan-2-one;1-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene is sourced from PubChem (CID 159682863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).