ethyl 2-[4-[2-[tetrakis[[4-(2-ethoxy-2-oxoethoxy)phenyl]sulfanyl]-(4-hydroxyphenyl)-λ6-sulfanyl]phenyl]sulfanylphenoxy]acetate

C62H64O16S6 — CID 175179172

IUPACethyl 2-[4-[2-[tetrakis[[4-(2-ethoxy-2-oxoethoxy)phenyl]sulfanyl]-(4-hydroxyphenyl)-λ6-sulfanyl]phenyl]sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(Sc2ccccc2S(Sc2ccc(OCC(=O)OCC)cc2)(Sc2ccc(OCC(=O)OCC)cc2)(Sc2ccc(OCC(=O)OCC)cc2)(Sc2ccc(OCC(=O)OCC)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C62H64O16S6/c1-6-69-58(64)39-74-45-17-27-50(28-18-45)79-56-13-11-12-14-57(56)84(55-37-15-44(63)16-38-55,80-51-29-19-46(20-30-51)75-40-59(65)70-7-2,81-52-31-21-47(22-32-52)76-41-60(66)71-8-3,82-53-33-23-48(24-34-53)77-42-61(67)72-9-4)83-54-35-25-49(26-36-54)78-43-62(68)73-10-5/h11-38,63H,6-10,39-43H2,1-5H3
InChIKeyLRRFDGFABQFMGL-UHFFFAOYSA-N
MW1257.58 g/mol
LogP14.38
Rot. Bonds32

About ethyl 2-[4-[2-[tetrakis[[4-(2-ethoxy-2-oxoethoxy)phenyl]sulfanyl]-(4-hydroxyphenyl)-λ6-sulfanyl]phenyl]sulfanylphenoxy]acetate

ethyl 2-[4-[2-[tetrakis[[4-(2-ethoxy-2-oxoethoxy)phenyl]sulfanyl]-(4-hydroxyphenyl)-λ6-sulfanyl]phenyl]sulfanylphenoxy]acetate (PubChem CID 175179172) has the molecular formula C62H64O16S6 and a molecular weight of 1257.58 g/mol. Its IUPAC name is ethyl 2-[4-[2-[tetrakis[[4-(2-ethoxy-2-oxoethoxy)phenyl]sulfanyl]-(4-hydroxyphenyl)-λ6-sulfanyl]phenyl]sulfanylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[tetrakis[[4-(2-ethoxy-2-oxoethoxy)phenyl]sulfanyl]-(4-hydroxyphenyl)-λ6-sulfanyl]phenyl]sulfanylphenoxy]acetate
PubChem CID175179172
Molecular FormulaC62H64O16S6
Molecular Weight1257.58 g/mol
Exact Mass1256.25
IUPAC Nameethyl 2-[4-[2-[tetrakis[[4-(2-ethoxy-2-oxoethoxy)phenyl]sulfanyl]-(4-hydroxyphenyl)-λ6-sulfanyl]phenyl]sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(Sc2ccccc2S(Sc2ccc(OCC(=O)OCC)cc2)(Sc2ccc(OCC(=O)OCC)cc2)(Sc2ccc(OCC(=O)OCC)cc2)(Sc2ccc(OCC(=O)OCC)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C62H64O16S6/c1-6-69-58(64)39-74-45-17-27-50(28-18-45)79-56-13-11-12-14-57(56)84(55-37-15-44(63)16-38-55,80-51-29-19-46(20-30-51)75-40-59(65)70-7-2,81-52-31-21-47(22-32-52)76-41-60(66)71-8-3,82-53-33-23-48(24-34-53)77-42-61(67)72-9-4)83-54-35-25-49(26-36-54)78-43-62(68)73-10-5/h11-38,63H,6-10,39-43H2,1-5H3
InChIKeyLRRFDGFABQFMGL-UHFFFAOYSA-N
XLogP14.38
TPSA197.88 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds32
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.58
LogP ≤ 514.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[2-[tetrakis[[4-(2-ethoxy-2-oxoethoxy)phenyl]sulfanyl]-(4-hydroxyphenyl)-λ6-sulfanyl]phenyl]sulfanylphenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]acetate
CID 139661445
ethyl 2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetate
CID 86038981
ethyl 2-[4-(2-oxopropyl)phenoxy]acetate;1-(4-hydroxyphenyl)propan-2-one
CID 159239031
ethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
CID 17065223
benzyl (2S)-2-amino-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
CID 139716314
ethyl 2-(3-bromo-4-hydroxyphenoxy)acetate
CID 57431966
methyl 2-[2-(4-hydroxyphenyl)sulfanylphenyl]acetate
CID 18365028
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
[4-(2-ethoxy-2-oxoethoxy)phenyl]-trifluoroboranuide
CID 46739273
ethyl 2-[4-(ethylamino)phenoxy]acetate
CID 69220443
ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate
CID 86604944
ethyl 2-[4-(2-formylphenyl)sulfanylphenoxy]propanoate
CID 139661607

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[tetrakis[[4-(2-ethoxy-2-oxoethoxy)phenyl]sulfanyl]-(4-hydroxyphenyl)-λ6-sulfanyl]phenyl]sulfanylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[2-[tetrakis[[4-(2-ethoxy-2-oxoethoxy)phenyl]sulfanyl]-(4-hydroxyphenyl)-λ6-sulfanyl]phenyl]sulfanylphenoxy]acetate (CID 175179172) is ethyl 2-[4-[2-[tetrakis[[4-(2-ethoxy-2-oxoethoxy)phenyl]sulfanyl]-(4-hydroxyphenyl)-λ6-sulfanyl]phenyl]sulfanylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[2-[tetrakis[[4-(2-ethoxy-2-oxoethoxy)phenyl]sulfanyl]-(4-hydroxyphenyl)-λ6-sulfanyl]phenyl]sulfanylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[2-[tetrakis[[4-(2-ethoxy-2-oxoethoxy)phenyl]sulfanyl]-(4-hydroxyphenyl)-λ6-sulfanyl]phenyl]sulfanylphenoxy]acetate is CCOC(=O)COc1ccc(Sc2ccccc2S(Sc2ccc(OCC(=O)OCC)cc2)(Sc2ccc(OCC(=O)OCC)cc2)(Sc2ccc(OCC(=O)OCC)cc2)(Sc2ccc(OCC(=O)OCC)cc2)c2ccc(O)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[2-[tetrakis[[4-(2-ethoxy-2-oxoethoxy)phenyl]sulfanyl]-(4-hydroxyphenyl)-λ6-sulfanyl]phenyl]sulfanylphenoxy]acetate?
The InChIKey is LRRFDGFABQFMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H64O16S6/c1-6-69-58(64)39-74-45-17-27-50(28-18-45)79-56-13-11-12-14-57(56)84(55-37-15-44(63)16-38-55,80-51-29-19-46(20-30-51)75-40-59(65)70-7-2,81-52-31-21-47(22-32-52)76-41-60(66)71-8-3,82-53-33-23-48(24-34-53)77-42-61(67)72-9-4)83-54-35-25-49(26-36-54)78-43-62(68)73-10-5/h11-38,63H,6-10,39-43H2,1-5H3.
What are the key properties of ethyl 2-[4-[2-[tetrakis[[4-(2-ethoxy-2-oxoethoxy)phenyl]sulfanyl]-(4-hydroxyphenyl)-λ6-sulfanyl]phenyl]sulfanylphenoxy]acetate?
ethyl 2-[4-[2-[tetrakis[[4-(2-ethoxy-2-oxoethoxy)phenyl]sulfanyl]-(4-hydroxyphenyl)-λ6-sulfanyl]phenyl]sulfanylphenoxy]acetate has a molecular weight of 1257.58 g/mol, XLogP of 14.38, 32 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[tetrakis[[4-(2-ethoxy-2-oxoethoxy)phenyl]sulfanyl]-(4-hydroxyphenyl)-λ6-sulfanyl]phenyl]sulfanylphenoxy]acetate is sourced from PubChem (CID 175179172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).