2,5-dimethylphenol;hydron;methyl 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]phenoxy]acetate;methyl 2-[4-[[3-[[4-(ethenylperoxymethoxy)-3-methoxyphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-formylphenoxy]acetate

C104H113O25+ — CID 158566241

IUPAC2,5-dimethylphenol;hydron;methyl 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]phenoxy]acetate;methyl 2-[4-[[3-[[4-(ethenylperoxymethoxy)-3-methoxyphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-formylphenoxy]acetate
SMILESC=COOCOc1ccc(Cc2cc(C)cc(Cc3ccc(OCC(=O)OC)c(C=O)c3)c2OCC(=O)OC)cc1OC.COC(=O)COc1ccc(Cc2cc(C)cc(Cc3ccc(OCC(=O)OC)c(C(c4cc(C)c(O)cc4C)c4cc(C)c(O)cc4C)c3)c2OCC(=O)OC)cc1C(c1cc(C)c(O)cc1C)c1cc(C)c(O)cc1C.Cc1ccc(C)c(O)c1.[H+]
InChIInChI=1S/C64H68O13.C32H34O11.C8H10O/c1-34-17-45(27-43-13-15-57(75-31-59(69)72-10)51(29-43)62(47-19-39(6)53(65)23-35(47)2)48-20-40(7)54(66)24-36(48)3)64(77-33-61(71)74-12)46(18-34)28-44-14-16-58(76-32-60(70)73-11)52(30-44)63(49-21-41(8)55(67)25-37(49)4)50-22-42(9)56(68)26-38(50)5;1-6-42-43-20-41-28-10-8-23(16-29(28)36-3)14-25-12-21(2)11-24(32(25)40-19-31(35)38-5)13-22-7-9-27(26(15-22)17-33)39-18-30(34)37-4;1-6-3-4-7(2)8(9)5-6/h13-26,29-30,62-63,65-68H,27-28,31-33H2,1-12H3;6-12,15-17H,1,13-14,18-20H2,2-5H3;3-5,9H,1-2H3/p+1
InChIKeyHRMXSFOTFNWHDF-UHFFFAOYSA-O
MW1763.02 g/mol
LogP18.13
Rot. Bonds36

About 2,5-dimethylphenol;hydron;methyl 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]phenoxy]acetate;methyl 2-[4-[[3-[[4-(ethenylperoxymethoxy)-3-methoxyphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-formylphenoxy]acetate

2,5-dimethylphenol;hydron;methyl 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]phenoxy]acetate;methyl 2-[4-[[3-[[4-(ethenylperoxymethoxy)-3-methoxyphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-formylphenoxy]acetate (PubChem CID 158566241) has the molecular formula C104H113O25+ and a molecular weight of 1763.02 g/mol. Its IUPAC name is 2,5-dimethylphenol;hydron;methyl 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]phenoxy]acetate;methyl 2-[4-[[3-[[4-(ethenylperoxymethoxy)-3-methoxyphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-formylphenoxy]acetate.

Molecular Properties

Compound Name2,5-dimethylphenol;hydron;methyl 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]phenoxy]acetate;methyl 2-[4-[[3-[[4-(ethenylperoxymethoxy)-3-methoxyphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-formylphenoxy]acetate
PubChem CID158566241
Molecular FormulaC104H113O25+
Molecular Weight1763.02 g/mol
Exact Mass1761.76
IUPAC Name2,5-dimethylphenol;hydron;methyl 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]phenoxy]acetate;methyl 2-[4-[[3-[[4-(ethenylperoxymethoxy)-3-methoxyphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-formylphenoxy]acetate
SMILESC=COOCOc1ccc(Cc2cc(C)cc(Cc3ccc(OCC(=O)OC)c(C=O)c3)c2OCC(=O)OC)cc1OC.COC(=O)COc1ccc(Cc2cc(C)cc(Cc3ccc(OCC(=O)OC)c(C(c4cc(C)c(O)cc4C)c4cc(C)c(O)cc4C)c3)c2OCC(=O)OC)cc1C(c1cc(C)c(O)cc1C)c1cc(C)c(O)cc1C.Cc1ccc(C)c(O)c1.[H+]
InChIInChI=1S/C64H68O13.C32H34O11.C8H10O/c1-34-17-45(27-43-13-15-57(75-31-59(69)72-10)51(29-43)62(47-19-39(6)53(65)23-35(47)2)48-20-40(7)54(66)24-36(48)3)64(77-33-61(71)74-12)46(18-34)28-44-14-16-58(76-32-60(70)73-11)52(30-44)63(49-21-41(8)55(67)25-37(49)4)50-22-42(9)56(68)26-38(50)5;1-6-42-43-20-41-28-10-8-23(16-29(28)36-3)14-25-12-21(2)11-24(32(25)40-19-31(35)38-5)13-22-7-9-27(26(15-22)17-33)39-18-30(34)37-4;1-6-3-4-7(2)8(9)5-6/h13-26,29-30,62-63,65-68H,27-28,31-33H2,1-12H3;6-12,15-17H,1,13-14,18-20H2,2-5H3;3-5,9H,1-2H3/p+1
InChIKeyHRMXSFOTFNWHDF-UHFFFAOYSA-O
XLogP18.13
TPSA332.79 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds36
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001763.02
LogP ≤ 518.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,5-dimethylphenol;hydron;methyl 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]phenoxy]acetate;methyl 2-[4-[[3-[[4-(ethenylperoxymethoxy)-3-methoxyphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-formylphenoxy]acetate with MolForge

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Related Compounds

2-[2-[bis(4-hydroxy-3-methoxyphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-3-methoxyphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid
CID 87221743
2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-2-(carboxymethoxy)-5-methylphenyl]methyl]phenoxy]acetic acid
CID 87221949
methyl 2-[2-formyl-4-[[3-[[3-[[3-formyl-4-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-6-methylphenoxy]acetate
CID 87221822
2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[5-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(carboxymethoxy)phenyl]methyl]-4-(carboxymethoxy)-2,5-dimethylphenyl]methyl]-2-(carboxymethoxy)-3,6-dimethylphenyl]methyl]phenoxy]acetic acid
CID 58130746
methyl 2-[3-[[2-formyl-4-(2-methoxy-2-oxoethyl)phenoxy]methoxymethyl]-4-hydroxyphenyl]acetate
CID 66571827
methyl 2-[2-methoxy-4-(methylaminomethyl)phenoxy]acetate
CID 60882991
(2-methyl-5-propan-2-ylphenyl) 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 142294967
N-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 33105392
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 882523
methyl 2-[2-methoxy-4-[1-(methylamino)ethyl]phenoxy]acetate
CID 60882110
methyl 2-(2,5-dimethylphenoxy)acetate
CID 729953
methyl 2-(4-ethenyl-2-methoxyphenoxy)acetate
CID 167145651

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylphenol;hydron;methyl 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]phenoxy]acetate;methyl 2-[4-[[3-[[4-(ethenylperoxymethoxy)-3-methoxyphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-formylphenoxy]acetate?
The IUPAC name of 2,5-dimethylphenol;hydron;methyl 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]phenoxy]acetate;methyl 2-[4-[[3-[[4-(ethenylperoxymethoxy)-3-methoxyphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-formylphenoxy]acetate (CID 158566241) is 2,5-dimethylphenol;hydron;methyl 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]phenoxy]acetate;methyl 2-[4-[[3-[[4-(ethenylperoxymethoxy)-3-methoxyphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-formylphenoxy]acetate.
What is the SMILES notation for 2,5-dimethylphenol;hydron;methyl 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]phenoxy]acetate;methyl 2-[4-[[3-[[4-(ethenylperoxymethoxy)-3-methoxyphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-formylphenoxy]acetate?
The canonical SMILES for 2,5-dimethylphenol;hydron;methyl 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]phenoxy]acetate;methyl 2-[4-[[3-[[4-(ethenylperoxymethoxy)-3-methoxyphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-formylphenoxy]acetate is C=COOCOc1ccc(Cc2cc(C)cc(Cc3ccc(OCC(=O)OC)c(C=O)c3)c2OCC(=O)OC)cc1OC.COC(=O)COc1ccc(Cc2cc(C)cc(Cc3ccc(OCC(=O)OC)c(C(c4cc(C)c(O)cc4C)c4cc(C)c(O)cc4C)c3)c2OCC(=O)OC)cc1C(c1cc(C)c(O)cc1C)c1cc(C)c(O)cc1C.Cc1ccc(C)c(O)c1.[H+].
What is the InChIKey of 2,5-dimethylphenol;hydron;methyl 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]phenoxy]acetate;methyl 2-[4-[[3-[[4-(ethenylperoxymethoxy)-3-methoxyphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-formylphenoxy]acetate?
The InChIKey is HRMXSFOTFNWHDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C64H68O13.C32H34O11.C8H10O/c1-34-17-45(27-43-13-15-57(75-31-59(69)72-10)51(29-43)62(47-19-39(6)53(65)23-35(47)2)48-20-40(7)54(66)24-36(48)3)64(77-33-61(71)74-12)46(18-34)28-44-14-16-58(76-32-60(70)73-11)52(30-44)63(49-21-41(8)55(67)25-37(49)4)50-22-42(9)56(68)26-38(50)5;1-6-42-43-20-41-28-10-8-23(16-29(28)36-3)14-25-12-21(2)11-24(32(25)40-19-31(35)38-5)13-22-7-9-27(26(15-22)17-33)39-18-30(34)37-4;1-6-3-4-7(2)8(9)5-6/h13-26,29-30,62-63,65-68H,27-28,31-33H2,1-12H3;6-12,15-17H,1,13-14,18-20H2,2-5H3;3-5,9H,1-2H3/p+1.
What are the key properties of 2,5-dimethylphenol;hydron;methyl 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]phenoxy]acetate;methyl 2-[4-[[3-[[4-(ethenylperoxymethoxy)-3-methoxyphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-formylphenoxy]acetate?
2,5-dimethylphenol;hydron;methyl 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]phenoxy]acetate;methyl 2-[4-[[3-[[4-(ethenylperoxymethoxy)-3-methoxyphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-formylphenoxy]acetate has a molecular weight of 1763.02 g/mol, XLogP of 18.13, 36 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylphenol;hydron;methyl 2-[2-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-[[3-[[3-[bis(4-hydroxy-2,5-dimethylphenyl)methyl]-4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]phenoxy]acetate;methyl 2-[4-[[3-[[4-(ethenylperoxymethoxy)-3-methoxyphenyl]methyl]-2-(2-methoxy-2-oxoethoxy)-5-methylphenyl]methyl]-2-formylphenoxy]acetate is sourced from PubChem (CID 158566241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).