6-[4,6-bis[2-hydroxy-4-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-3-methylphenyl]-1,3,5-triazin-2-yl]-3-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-2-methylphenol

C42H57N3O15 — CID 135977712

IUPAC6-[4,6-bis[2-hydroxy-4-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-3-methylphenyl]-1,3,5-triazin-2-yl]-3-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-2-methylphenol
SMILESCOCC(O)COCCOc1ccc(-c2nc(-c3ccc(OCCOCC(O)COC)c(C)c3O)nc(-c3ccc(OCCOCC(O)COC)c(C)c3O)n2)c(O)c1C
InChIInChI=1S/C42H57N3O15/c1-25-34(58-16-13-55-22-28(46)19-52-4)10-7-31(37(25)49)40-43-41(32-8-11-35(26(2)38(32)50)59-17-14-56-23-29(47)20-53-5)45-42(44-40)33-9-12-36(27(3)39(33)51)60-18-15-57-24-30(48)21-54-6/h7-12,28-30,46-51H,13-24H2,1-6H3
InChIKeyBCYCJPUDHLXAPY-UHFFFAOYSA-N
MW843.92 g/mol
LogP3.12
Rot. Bonds27

About 6-[4,6-bis[2-hydroxy-4-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-3-methylphenyl]-1,3,5-triazin-2-yl]-3-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-2-methylphenol

6-[4,6-bis[2-hydroxy-4-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-3-methylphenyl]-1,3,5-triazin-2-yl]-3-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-2-methylphenol (PubChem CID 135977712) has the molecular formula C42H57N3O15 and a molecular weight of 843.92 g/mol. Its IUPAC name is 6-[4,6-bis[2-hydroxy-4-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-3-methylphenyl]-1,3,5-triazin-2-yl]-3-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-2-methylphenol.

Molecular Properties

Compound Name6-[4,6-bis[2-hydroxy-4-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-3-methylphenyl]-1,3,5-triazin-2-yl]-3-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-2-methylphenol
PubChem CID135977712
Molecular FormulaC42H57N3O15
Molecular Weight843.92 g/mol
Exact Mass843.38
IUPAC Name6-[4,6-bis[2-hydroxy-4-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-3-methylphenyl]-1,3,5-triazin-2-yl]-3-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-2-methylphenol
SMILESCOCC(O)COCCOc1ccc(-c2nc(-c3ccc(OCCOCC(O)COC)c(C)c3O)nc(-c3ccc(OCCOCC(O)COC)c(C)c3O)n2)c(O)c1C
InChIInChI=1S/C42H57N3O15/c1-25-34(58-16-13-55-22-28(46)19-52-4)10-7-31(37(25)49)40-43-41(32-8-11-35(26(2)38(32)50)59-17-14-56-23-29(47)20-53-5)45-42(44-40)33-9-12-36(27(3)39(33)51)60-18-15-57-24-30(48)21-54-6/h7-12,28-30,46-51H,13-24H2,1-6H3
InChIKeyBCYCJPUDHLXAPY-UHFFFAOYSA-N
XLogP3.12
TPSA243.12 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.92
LogP ≤ 53.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4,6-bis[2-hydroxy-4-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-3-methylphenyl]-1,3,5-triazin-2-yl]-3-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-2-methylphenol?
The IUPAC name of 6-[4,6-bis[2-hydroxy-4-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-3-methylphenyl]-1,3,5-triazin-2-yl]-3-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-2-methylphenol (CID 135977712) is 6-[4,6-bis[2-hydroxy-4-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-3-methylphenyl]-1,3,5-triazin-2-yl]-3-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-2-methylphenol.
What is the SMILES notation for 6-[4,6-bis[2-hydroxy-4-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-3-methylphenyl]-1,3,5-triazin-2-yl]-3-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-2-methylphenol?
The canonical SMILES for 6-[4,6-bis[2-hydroxy-4-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-3-methylphenyl]-1,3,5-triazin-2-yl]-3-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-2-methylphenol is COCC(O)COCCOc1ccc(-c2nc(-c3ccc(OCCOCC(O)COC)c(C)c3O)nc(-c3ccc(OCCOCC(O)COC)c(C)c3O)n2)c(O)c1C.
What is the InChIKey of 6-[4,6-bis[2-hydroxy-4-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-3-methylphenyl]-1,3,5-triazin-2-yl]-3-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-2-methylphenol?
The InChIKey is BCYCJPUDHLXAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57N3O15/c1-25-34(58-16-13-55-22-28(46)19-52-4)10-7-31(37(25)49)40-43-41(32-8-11-35(26(2)38(32)50)59-17-14-56-23-29(47)20-53-5)45-42(44-40)33-9-12-36(27(3)39(33)51)60-18-15-57-24-30(48)21-54-6/h7-12,28-30,46-51H,13-24H2,1-6H3.
What are the key properties of 6-[4,6-bis[2-hydroxy-4-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-3-methylphenyl]-1,3,5-triazin-2-yl]-3-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-2-methylphenol?
6-[4,6-bis[2-hydroxy-4-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-3-methylphenyl]-1,3,5-triazin-2-yl]-3-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-2-methylphenol has a molecular weight of 843.92 g/mol, XLogP of 3.12, 27 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,6-bis[2-hydroxy-4-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-3-methylphenyl]-1,3,5-triazin-2-yl]-3-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-2-methylphenol is sourced from PubChem (CID 135977712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).