methane;bis(2-[(3-propoxyphenoxy)methyl]oxane);2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene

C94H128N2O11S2 — CID 157104634

IUPACmethane;bis(2-[(3-propoxyphenoxy)methyl]oxane);2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene
SMILESC.CCCOc1cccc(CCC2(O)CCSCC2)c1.CCCOc1cccc(CCc2ccccn2)c1.CCCOc1cccc(CCc2cccnc2)c1.CCCOc1cccc(CCc2cccs2)c1.CCCOc1cccc(OCC2CCCCO2)c1.CCCOc1cccc(OCC2CCCCO2)c1
InChIInChI=1S/2C16H19NO.C16H24O2S.2C15H22O3.C15H18OS.CH4/c1-2-11-18-16-7-3-5-14(12-16)8-9-15-6-4-10-17-13-15;1-2-12-18-16-8-5-6-14(13-16)9-10-15-7-3-4-11-17-15;1-2-10-18-15-5-3-4-14(13-15)6-7-16(17)8-11-19-12-9-16;2*1-2-9-16-13-7-5-8-14(11-13)18-12-15-6-3-4-10-17-15;1-2-10-16-14-6-3-5-13(12-14)8-9-15-7-4-11-17-15;/h3-7,10,12-13H,2,8-9,11H2,1H3;3-8,11,13H,2,9-10,12H2,1H3;3-5,13,17H,2,6-12H2,1H3;2*5,7-8,11,15H,2-4,6,9-10,12H2,1H3;3-7,11-12H,2,8-10H2,1H3;1H4
InChIKeyAGDUYEQROQPAHS-UHFFFAOYSA-N
MW1526.19 g/mol
LogP22.78
Rot. Bonds36

About methane;bis(2-[(3-propoxyphenoxy)methyl]oxane);2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene

methane;bis(2-[(3-propoxyphenoxy)methyl]oxane);2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene (PubChem CID 157104634) has the molecular formula C94H128N2O11S2 and a molecular weight of 1526.19 g/mol. Its IUPAC name is methane;bis(2-[(3-propoxyphenoxy)methyl]oxane);2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene.

Molecular Properties

Compound Namemethane;bis(2-[(3-propoxyphenoxy)methyl]oxane);2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene
PubChem CID157104634
Molecular FormulaC94H128N2O11S2
Molecular Weight1526.19 g/mol
Exact Mass1524.90
IUPAC Namemethane;bis(2-[(3-propoxyphenoxy)methyl]oxane);2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene
SMILESC.CCCOc1cccc(CCC2(O)CCSCC2)c1.CCCOc1cccc(CCc2ccccn2)c1.CCCOc1cccc(CCc2cccnc2)c1.CCCOc1cccc(CCc2cccs2)c1.CCCOc1cccc(OCC2CCCCO2)c1.CCCOc1cccc(OCC2CCCCO2)c1
InChIInChI=1S/2C16H19NO.C16H24O2S.2C15H22O3.C15H18OS.CH4/c1-2-11-18-16-7-3-5-14(12-16)8-9-15-6-4-10-17-13-15;1-2-12-18-16-8-5-6-14(13-16)9-10-15-7-3-4-11-17-15;1-2-10-18-15-5-3-4-14(13-15)6-7-16(17)8-11-19-12-9-16;2*1-2-9-16-13-7-5-8-14(11-13)18-12-15-6-3-4-10-17-15;1-2-10-16-14-6-3-5-13(12-14)8-9-15-7-4-11-17-15;/h3-7,10,12-13H,2,8-9,11H2,1H3;3-8,11,13H,2,9-10,12H2,1H3;3-5,13,17H,2,6-12H2,1H3;2*5,7-8,11,15H,2-4,6,9-10,12H2,1H3;3-7,11-12H,2,8-10H2,1H3;1H4
InChIKeyAGDUYEQROQPAHS-UHFFFAOYSA-N
XLogP22.78
TPSA138.31 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001526.19
LogP ≤ 522.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze methane;bis(2-[(3-propoxyphenoxy)methyl]oxane);2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene with MolForge

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Related Compounds

1-(difluoromethoxy)-4-[(E)-3-methylbut-1-enyl]benzene;1,3-dimethoxy-5-[(E)-3-methylbut-1-enyl]benzene;1-[(E)-3-methylbut-1-enyl]-4-methylsulfanylbenzene;2-[(E)-3-methylbut-1-enyl]pyridine;4-[(E)-3-methylbut-1-enyl]pyridine;2-[(E)-3-methylbut-1-enyl]thiophene;1-[(E)-3-methylbut-1-enyl]-4-(trifluoromethylsulfanyl)benzene
CID 157493474
4-[[3,5-Bis(phenylmethoxy)phenyl]methylsulfanyl]-2,6-dipyridin-2-ylpyridine
CID 86085419
N-(4-methylthiophen-2-yl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine
CID 18174093
1-[[2-(3-methoxyphenyl)-4-pyridinyl]methyl]-N-(4-methylthiophen-2-yl)-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine
CID 22557946
5-(2-Methoxy-6-propan-2-yloxyphenyl)-2-[5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]pyridine
CID 71105102
4-[5-(2,4-Dihexoxyphenyl)thiophen-2-yl]-2-[4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-pyridinyl]pyridine
CID 90097158
4-[5-(2-Methoxy-6-propan-2-yloxyphenyl)-2-[5-[5-(2-methoxy-6-propan-2-yloxyphenyl)-3-pyridin-4-ylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophen-3-yl]pyridine
CID 123534305
1,1'-Biphenyl;9-[2-[5-[2-(9-hydroxyxanthen-9-yl)ethynyl]thiophen-2-yl]ethynyl]xanthen-9-ol;9-[7-(9-hydroxyxanthen-9-yl)hepta-1,6-diynyl]xanthen-9-ol;tris(9-prop-1-ynylxanthen-9-ol);9-(2-pyridin-2-ylethynyl)xanthen-9-ol
CID 157496429
3-Ethyl-1-(3-propoxyphenyl)pentan-3-ol;bis(1-[2-(3-propoxyphenyl)ethyl]cyclohexan-1-ol);4-[2-(3-propoxyphenyl)ethyl]heptan-4-ol;2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;2-[2-(3-propoxyphenyl)ethyl]thiophene;6-(3-propoxyphenyl)hexan-1-ol
CID 157622783
1-(3-Cyclopentylpropyl)-3-propoxybenzene;3-ethyl-1-(3-propoxyphenyl)pentan-3-ol;4-methyl-3-propan-2-yl-1-(3-propoxyphenyl)pentan-3-ol;2-methyl-4-(3-propoxyphenyl)butan-2-ol;5-[2-(3-propoxyphenyl)ethyl]nonan-5-ol;2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;2-[2-(3-propoxyphenyl)ethyl]thiophene;6-(3-propoxyphenyl)hexan-1-ol
CID 158632096
1-(3-Cyclopentylpropyl)-3-propoxybenzene;3-ethyl-1-(3-propoxyphenyl)pentan-3-ol;1-(4-methylpentyl)-3-propoxybenzene;4-methyl-3-propan-2-yl-1-(3-propoxyphenyl)pentan-3-ol;2-methyl-4-(3-propoxyphenyl)butan-2-ol;1-(2-phenylethyl)-3-propoxybenzene;1-(3-phenylpropyl)-3-propoxybenzene;4-(3-propoxyphenyl)butan-1-ol;1-[2-(3-propoxyphenyl)ethyl]cyclopentan-1-ol;5-[2-(3-propoxyphenyl)ethyl]nonan-5-ol;2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;2-[2-(3-propoxyphenyl)ethyl]thiophene
CID 158684067
1,4-Ditert-butylbenzene;1,4-ditert-butyl-2,3-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;2,5-ditert-butyl-1,3-dimethoxybenzene;bis(1,4-ditert-butyl-2-fluorobenzene);1,4-ditert-butyl-2-methoxybenzene;bis(2,5-ditert-butylpyridine);1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,5-ditert-butylthiophene
CID 158901108

Frequently Asked Questions

What is the IUPAC name of methane;bis(2-[(3-propoxyphenoxy)methyl]oxane);2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene?
The IUPAC name of methane;bis(2-[(3-propoxyphenoxy)methyl]oxane);2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene (CID 157104634) is methane;bis(2-[(3-propoxyphenoxy)methyl]oxane);2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene.
What is the SMILES notation for methane;bis(2-[(3-propoxyphenoxy)methyl]oxane);2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene?
The canonical SMILES for methane;bis(2-[(3-propoxyphenoxy)methyl]oxane);2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene is C.CCCOc1cccc(CCC2(O)CCSCC2)c1.CCCOc1cccc(CCc2ccccn2)c1.CCCOc1cccc(CCc2cccnc2)c1.CCCOc1cccc(CCc2cccs2)c1.CCCOc1cccc(OCC2CCCCO2)c1.CCCOc1cccc(OCC2CCCCO2)c1.
What is the InChIKey of methane;bis(2-[(3-propoxyphenoxy)methyl]oxane);2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene?
The InChIKey is AGDUYEQROQPAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H19NO.C16H24O2S.2C15H22O3.C15H18OS.CH4/c1-2-11-18-16-7-3-5-14(12-16)8-9-15-6-4-10-17-13-15;1-2-12-18-16-8-5-6-14(13-16)9-10-15-7-3-4-11-17-15;1-2-10-18-15-5-3-4-14(13-15)6-7-16(17)8-11-19-12-9-16;2*1-2-9-16-13-7-5-8-14(11-13)18-12-15-6-3-4-10-17-15;1-2-10-16-14-6-3-5-13(12-14)8-9-15-7-4-11-17-15;/h3-7,10,12-13H,2,8-9,11H2,1H3;3-8,11,13H,2,9-10,12H2,1H3;3-5,13,17H,2,6-12H2,1H3;2*5,7-8,11,15H,2-4,6,9-10,12H2,1H3;3-7,11-12H,2,8-10H2,1H3;1H4.
What are the key properties of methane;bis(2-[(3-propoxyphenoxy)methyl]oxane);2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene?
methane;bis(2-[(3-propoxyphenoxy)methyl]oxane);2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene has a molecular weight of 1526.19 g/mol, XLogP of 22.78, 36 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methane;bis(2-[(3-propoxyphenoxy)methyl]oxane);2-[2-(3-propoxyphenyl)ethyl]pyridine;3-[2-(3-propoxyphenyl)ethyl]pyridine;4-[2-(3-propoxyphenyl)ethyl]thian-4-ol;2-[2-(3-propoxyphenyl)ethyl]thiophene is sourced from PubChem (CID 157104634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).