methyl 2-[[8-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylsulfanyl]-3,4-dihydro-2H-chromen-5-yl]oxy]acetate

C27H25F3O6S — CID 23401475

IUPACmethyl 2-[[8-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylsulfanyl]-3,4-dihydro-2H-chromen-5-yl]oxy]acetate
SMILESCOC(=O)COc1ccc(SCc2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)c2c1CCCO2
InChIInChI=1S/C27H25F3O6S/c1-32-25(31)16-35-23-12-13-24(26-22(23)3-2-14-33-26)37-17-19-6-8-20(9-7-19)34-15-18-4-10-21(11-5-18)36-27(28,29)30/h4-13H,2-3,14-17H2,1H3
InChIKeyGASCSUFZLGLODK-UHFFFAOYSA-N
MW534.55 g/mol
LogP6.33
Rot. Bonds10

About methyl 2-[[8-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylsulfanyl]-3,4-dihydro-2H-chromen-5-yl]oxy]acetate

methyl 2-[[8-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylsulfanyl]-3,4-dihydro-2H-chromen-5-yl]oxy]acetate (PubChem CID 23401475) has the molecular formula C27H25F3O6S and a molecular weight of 534.55 g/mol. Its IUPAC name is methyl 2-[[8-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylsulfanyl]-3,4-dihydro-2H-chromen-5-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[8-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylsulfanyl]-3,4-dihydro-2H-chromen-5-yl]oxy]acetate
PubChem CID23401475
Molecular FormulaC27H25F3O6S
Molecular Weight534.55 g/mol
Exact Mass534.13
IUPAC Namemethyl 2-[[8-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylsulfanyl]-3,4-dihydro-2H-chromen-5-yl]oxy]acetate
SMILESCOC(=O)COc1ccc(SCc2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)c2c1CCCO2
InChIInChI=1S/C27H25F3O6S/c1-32-25(31)16-35-23-12-13-24(26-22(23)3-2-14-33-26)37-17-19-6-8-20(9-7-19)34-15-18-4-10-21(11-5-18)36-27(28,29)30/h4-13H,2-3,14-17H2,1H3
InChIKeyGASCSUFZLGLODK-UHFFFAOYSA-N
XLogP6.33
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.55
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[8-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylsulfanyl]-3,4-dihydro-2H-chromen-5-yl]oxy]acetate with MolForge

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Related Compounds

2-(4-(4-(4-(Trifluoromethyl)benzyloxy)benzylthio)-5-methoxy-2-methylphenoxy)acetic acid
CID 10174350
2-(4-(2-(Ethoxymethyl)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11155356
2-(4-(2-(Benzyloxy)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11225910
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-{[(2E)-3-phenyl-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl]sulfanyl}phenoxy)acetic acid
CID 11352276
2-[2-Methyl-4-({2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl}sulfanyl)phenoxy]acetic acid
CID 11486733
2-(2-Methyl-4-(3-(4-(trifluoromethyl)phenoxy)-2-((4-(trifluoromethyl)phenoxy)methyl)propylthio)phenoxy)acetic acid
CID 11490050
2-{2-Methyl-4-[({2-[4-(trifluoromethyl)phenoxymethyl]-1,3-dioxan-2-yl}methyl)sulfanyl]phenoxy}acetic acid
CID 11751796
2-(8-(4-(4-(Trifluoromethyl)benzyloxy)benzylthio)chroman-5-yloxy)acetic acid
CID 22280103
2-(8-(4-(4-(Trifluoromethyl)benzyloxy)benzylthio)-6-methylchroman-5-yloxy)acetic acid
CID 22280114
2-(4-(4-(4-(Trifluoromethyl)benzyloxy)benzylthio)-2-methylphenoxy)acetic acid
CID 22280155
2-(4-(2-(4-Methoxyphenoxy)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 44425862

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[8-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylsulfanyl]-3,4-dihydro-2H-chromen-5-yl]oxy]acetate?
The IUPAC name of methyl 2-[[8-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylsulfanyl]-3,4-dihydro-2H-chromen-5-yl]oxy]acetate (CID 23401475) is methyl 2-[[8-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylsulfanyl]-3,4-dihydro-2H-chromen-5-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[8-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylsulfanyl]-3,4-dihydro-2H-chromen-5-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[8-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylsulfanyl]-3,4-dihydro-2H-chromen-5-yl]oxy]acetate is COC(=O)COc1ccc(SCc2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)c2c1CCCO2.
What is the InChIKey of methyl 2-[[8-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylsulfanyl]-3,4-dihydro-2H-chromen-5-yl]oxy]acetate?
The InChIKey is GASCSUFZLGLODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3O6S/c1-32-25(31)16-35-23-12-13-24(26-22(23)3-2-14-33-26)37-17-19-6-8-20(9-7-19)34-15-18-4-10-21(11-5-18)36-27(28,29)30/h4-13H,2-3,14-17H2,1H3.
What are the key properties of methyl 2-[[8-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylsulfanyl]-3,4-dihydro-2H-chromen-5-yl]oxy]acetate?
methyl 2-[[8-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylsulfanyl]-3,4-dihydro-2H-chromen-5-yl]oxy]acetate has a molecular weight of 534.55 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[8-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylsulfanyl]-3,4-dihydro-2H-chromen-5-yl]oxy]acetate is sourced from PubChem (CID 23401475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).