methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-(1-methoxy-1-oxopropan-2-yl)oxyphenoxy]butanoate

C71H74N6O26 — CID 159932457

IUPACmethyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-(1-methoxy-1-oxopropan-2-yl)oxyphenoxy]butanoate
SMILESCCC(Oc1ccc(-c2nc(-c3ccc(OC(C)C(=O)OC)cc3O)nc(-c3ccc(OC(C)C(=O)OC)cc3O)n2)c(OC(C)C(=O)OC)c1)C(=O)OC.COC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(OC(C)C(=O)OC)cc3O)nc(-c3ccc(OC(C)C(=O)OC)cc3O)n2)c(O)c1
InChIInChI=1S/C38H41N3O14.C33H33N3O12/c1-9-30(38(47)51-8)55-24-12-15-27(31(18-24)54-21(4)37(46)50-7)34-40-32(25-13-10-22(16-28(25)42)52-19(2)35(44)48-5)39-33(41-34)26-14-11-23(17-29(26)43)53-20(3)36(45)49-6;1-16(31(40)43-4)46-19-7-10-22(25(37)13-19)28-34-29(23-11-8-20(14-26(23)38)47-17(2)32(41)44-5)36-30(35-28)24-12-9-21(15-27(24)39)48-18(3)33(42)45-6/h10-21,30,42-43H,9H2,1-8H3;7-18,37-39H,1-6H3
InChIKeyNZUVZPRADNMURL-UHFFFAOYSA-N
MW1427.39 g/mol
LogP8.25
Rot. Bonds28

About methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-(1-methoxy-1-oxopropan-2-yl)oxyphenoxy]butanoate

methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-(1-methoxy-1-oxopropan-2-yl)oxyphenoxy]butanoate (PubChem CID 159932457) has the molecular formula C71H74N6O26 and a molecular weight of 1427.39 g/mol. Its IUPAC name is methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-(1-methoxy-1-oxopropan-2-yl)oxyphenoxy]butanoate.

Molecular Properties

Compound Namemethyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-(1-methoxy-1-oxopropan-2-yl)oxyphenoxy]butanoate
PubChem CID159932457
Molecular FormulaC71H74N6O26
Molecular Weight1427.39 g/mol
Exact Mass1426.47
IUPAC Namemethyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-(1-methoxy-1-oxopropan-2-yl)oxyphenoxy]butanoate
SMILESCCC(Oc1ccc(-c2nc(-c3ccc(OC(C)C(=O)OC)cc3O)nc(-c3ccc(OC(C)C(=O)OC)cc3O)n2)c(OC(C)C(=O)OC)c1)C(=O)OC.COC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(OC(C)C(=O)OC)cc3O)nc(-c3ccc(OC(C)C(=O)OC)cc3O)n2)c(O)c1
InChIInChI=1S/C38H41N3O14.C33H33N3O12/c1-9-30(38(47)51-8)55-24-12-15-27(31(18-24)54-21(4)37(46)50-7)34-40-32(25-13-10-22(16-28(25)42)52-19(2)35(44)48-5)39-33(41-34)26-14-11-23(17-29(26)43)53-20(3)36(45)49-6;1-16(31(40)43-4)46-19-7-10-22(25(37)13-19)28-34-29(23-11-8-20(14-26(23)38)47-17(2)32(41)44-5)36-30(35-28)24-12-9-21(15-27(24)39)48-18(3)33(42)45-6/h10-21,30,42-43H,9H2,1-8H3;7-18,37-39H,1-6H3
InChIKeyNZUVZPRADNMURL-UHFFFAOYSA-N
XLogP8.25
TPSA427.20 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds28
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001427.39
LogP ≤ 58.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-(1-methoxy-1-oxopropan-2-yl)oxyphenoxy]butanoate with MolForge

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Related Compounds

methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4-[2,4-bis[(1-methoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 158940080
methyl 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-[4-(1-methoxy-1-oxopropan-2-yl)oxy-2-(3-oxopentan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propanoate
CID 135733764
methyl 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxobutan-2-yl)oxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]butanoate
CID 169156362
methyl 2-[4-[4-[2,4-bis[(1-octoxy-1-oxopropan-2-yl)oxy]phenyl]-6-[2-hydroxy-4-(3-oxododecan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 137253439
ethyl 2-[4-[4,6-bis[4-(1-ethoxy-1-oxopropan-2-yl)oxynaphthalen-1-yl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 135553630
methyl 2-(4-hydroxyphenoxy)butanoate
CID 23513287
2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxymethyl 3-oxobutanoate
CID 135967659
ethyl 2-[4-[4-(2,4-dihydroxyphenyl)-6-[4-(1-ethoxy-1-oxooctan-2-yl)oxy-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]octanoate
CID 135772676
octyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 163385500
2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]pentan-3-one
CID 165088688
methyl 2-(3-aminophenoxy)butanoate
CID 18433398
ethyl 2-[4-[4-(4-ethyl-2-hydroxyphenyl)-6-[4-[(Z)-1-ethylperoxyprop-1-enoxy]-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 136627982

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-(1-methoxy-1-oxopropan-2-yl)oxyphenoxy]butanoate?
The IUPAC name of methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-(1-methoxy-1-oxopropan-2-yl)oxyphenoxy]butanoate (CID 159932457) is methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-(1-methoxy-1-oxopropan-2-yl)oxyphenoxy]butanoate.
What is the SMILES notation for methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-(1-methoxy-1-oxopropan-2-yl)oxyphenoxy]butanoate?
The canonical SMILES for methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-(1-methoxy-1-oxopropan-2-yl)oxyphenoxy]butanoate is CCC(Oc1ccc(-c2nc(-c3ccc(OC(C)C(=O)OC)cc3O)nc(-c3ccc(OC(C)C(=O)OC)cc3O)n2)c(OC(C)C(=O)OC)c1)C(=O)OC.COC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(OC(C)C(=O)OC)cc3O)nc(-c3ccc(OC(C)C(=O)OC)cc3O)n2)c(O)c1.
What is the InChIKey of methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-(1-methoxy-1-oxopropan-2-yl)oxyphenoxy]butanoate?
The InChIKey is NZUVZPRADNMURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O14.C33H33N3O12/c1-9-30(38(47)51-8)55-24-12-15-27(31(18-24)54-21(4)37(46)50-7)34-40-32(25-13-10-22(16-28(25)42)52-19(2)35(44)48-5)39-33(41-34)26-14-11-23(17-29(26)43)53-20(3)36(45)49-6;1-16(31(40)43-4)46-19-7-10-22(25(37)13-19)28-34-29(23-11-8-20(14-26(23)38)47-17(2)32(41)44-5)36-30(35-28)24-12-9-21(15-27(24)39)48-18(3)33(42)45-6/h10-21,30,42-43H,9H2,1-8H3;7-18,37-39H,1-6H3.
What are the key properties of methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-(1-methoxy-1-oxopropan-2-yl)oxyphenoxy]butanoate?
methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-(1-methoxy-1-oxopropan-2-yl)oxyphenoxy]butanoate has a molecular weight of 1427.39 g/mol, XLogP of 8.25, 28 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;methyl 2-[4-[4,6-bis[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]-3-(1-methoxy-1-oxopropan-2-yl)oxyphenoxy]butanoate is sourced from PubChem (CID 159932457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).