carbon dioxide;2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-propoxybenzene

C28H29F3O5S — CID 161073545

IUPACcarbon dioxide;2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-propoxybenzene
SMILESCCCOc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)OCc2ccccc2)cc1C.O=C=O
InChIInChI=1S/C27H29F3O3S.CO2/c1-3-15-31-26-14-13-25(16-20(26)2)34-19-24(32-17-21-7-5-4-6-8-21)18-33-23-11-9-22(10-12-23)27(28,29)30;2-1-3/h4-14,16,24H,3,15,17-19H2,1-2H3;
InChIKeyUEYVZFRGJQVZDD-UHFFFAOYSA-N
MW534.60 g/mol
LogP6.98
Rot. Bonds12

About carbon dioxide;2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-propoxybenzene

carbon dioxide;2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-propoxybenzene (PubChem CID 161073545) has the molecular formula C28H29F3O5S and a molecular weight of 534.60 g/mol. Its IUPAC name is carbon dioxide;2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-propoxybenzene.

Molecular Properties

Compound Namecarbon dioxide;2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-propoxybenzene
PubChem CID161073545
Molecular FormulaC28H29F3O5S
Molecular Weight534.60 g/mol
Exact Mass534.17
IUPAC Namecarbon dioxide;2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-propoxybenzene
SMILESCCCOc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)OCc2ccccc2)cc1C.O=C=O
InChIInChI=1S/C27H29F3O3S.CO2/c1-3-15-31-26-14-13-25(16-20(26)2)34-19-24(32-17-21-7-5-4-6-8-21)18-33-23-11-9-22(10-12-23)27(28,29)30;2-1-3/h4-14,16,24H,3,15,17-19H2,1-2H3;
InChIKeyUEYVZFRGJQVZDD-UHFFFAOYSA-N
XLogP6.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

carbon dioxide;4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene
CID 159554415
2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid
CID 59001989
ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001940
ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetate
CID 59001946
ethyl 2-[4-[2-(2-methoxy-2-oxoethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001936
carbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene
CID 159280522
carbon dioxide;4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methyl-1-propoxybenzene
CID 159491499
2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid
CID 16726113
carbon dioxide;2-methyl-4-[2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-1-propoxybenzene
CID 162171891
2-[4-[(2R)-2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
CID 162616262
tris(carbon dioxide);(2S)-2-(chloromethyl)oxirane;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;(2R)-1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxolane;4-(trifluoromethyl)phenol;(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane
CID 161274877
tris(carbon dioxide);4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene;4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-1-propoxybenzene;methane;(2R)-1-(3-methyl-4-propoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;1-(2-methyl-4-sulfanylphenoxy)propan-2-one;oxiran-2-ylmethanol;oxolane;4-(trifluoromethyl)phenol;2-[[4-(trifluoromethyl)phenoxy]methyl]oxirane
CID 159773681

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-propoxybenzene?
The IUPAC name of carbon dioxide;2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-propoxybenzene (CID 161073545) is carbon dioxide;2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-propoxybenzene.
What is the SMILES notation for carbon dioxide;2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-propoxybenzene?
The canonical SMILES for carbon dioxide;2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-propoxybenzene is CCCOc1ccc(SCC(COc2ccc(C(F)(F)F)cc2)OCc2ccccc2)cc1C.O=C=O.
What is the InChIKey of carbon dioxide;2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-propoxybenzene?
The InChIKey is UEYVZFRGJQVZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3O3S.CO2/c1-3-15-31-26-14-13-25(16-20(26)2)34-19-24(32-17-21-7-5-4-6-8-21)18-33-23-11-9-22(10-12-23)27(28,29)30;2-1-3/h4-14,16,24H,3,15,17-19H2,1-2H3;.
What are the key properties of carbon dioxide;2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-propoxybenzene?
carbon dioxide;2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-propoxybenzene has a molecular weight of 534.60 g/mol, XLogP of 6.98, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-propoxybenzene is sourced from PubChem (CID 161073545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).