2-[6-[4,6-bis[4-butoxy-2-(2-hydroxyethoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-butoxy-2-methylphenoxy]ethanol

C42H57N3O9 — CID 171784743

IUPAC2-[6-[4,6-bis[4-butoxy-2-(2-hydroxyethoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-butoxy-2-methylphenoxy]ethanol
SMILESCCCCOc1ccc(-c2nc(-c3ccc(OCCCC)c(C)c3OCCO)nc(-c3ccc(OCCCC)c(C)c3OCCO)n2)c(OCCO)c1C
InChIInChI=1S/C42H57N3O9/c1-7-10-22-49-34-16-13-31(37(28(34)4)52-25-19-46)40-43-41(32-14-17-35(50-23-11-8-2)29(5)38(32)53-26-20-47)45-42(44-40)33-15-18-36(51-24-12-9-3)30(6)39(33)54-27-21-48/h13-18,46-48H,7-12,19-27H2,1-6H3
InChIKeyGVCSZKOLEVEAIL-UHFFFAOYSA-N
MW747.93 g/mol
LogP7.45
Rot. Bonds24

About 2-[6-[4,6-bis[4-butoxy-2-(2-hydroxyethoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-butoxy-2-methylphenoxy]ethanol

2-[6-[4,6-bis[4-butoxy-2-(2-hydroxyethoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-butoxy-2-methylphenoxy]ethanol (PubChem CID 171784743) has the molecular formula C42H57N3O9 and a molecular weight of 747.93 g/mol. Its IUPAC name is 2-[6-[4,6-bis[4-butoxy-2-(2-hydroxyethoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-butoxy-2-methylphenoxy]ethanol.

Molecular Properties

Compound Name2-[6-[4,6-bis[4-butoxy-2-(2-hydroxyethoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-butoxy-2-methylphenoxy]ethanol
PubChem CID171784743
Molecular FormulaC42H57N3O9
Molecular Weight747.93 g/mol
Exact Mass747.41
IUPAC Name2-[6-[4,6-bis[4-butoxy-2-(2-hydroxyethoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-butoxy-2-methylphenoxy]ethanol
SMILESCCCCOc1ccc(-c2nc(-c3ccc(OCCCC)c(C)c3OCCO)nc(-c3ccc(OCCCC)c(C)c3OCCO)n2)c(OCCO)c1C
InChIInChI=1S/C42H57N3O9/c1-7-10-22-49-34-16-13-31(37(28(34)4)52-25-19-46)40-43-41(32-14-17-35(50-23-11-8-2)29(5)38(32)53-26-20-47)45-42(44-40)33-15-18-36(51-24-12-9-3)30(6)39(33)54-27-21-48/h13-18,46-48H,7-12,19-27H2,1-6H3
InChIKeyGVCSZKOLEVEAIL-UHFFFAOYSA-N
XLogP7.45
TPSA154.74 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.93
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-hydroxyethoxy)-2,3-dimethylphenoxy]ethanol
CID 14025005
6-[4,6-bis[2-hydroxy-4-(6-hydroxyhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(6-hydroxyhexoxy)-2-methylphenol
CID 136927194
3-butoxy-2-methyl-6-(1,3,5-triazin-2-yl)phenol
CID 146455664
2-[4,6-bis(4-butoxy-2-methylphenyl)-1,3,5-triazin-2-yl]-3,5-dibutoxyphenol
CID 137375478
1,3-dibutoxy-2-methylbenzene
CID 14475066
2-[4-amino-2-(2-hydroxyethoxy)-3-methylphenoxy]ethanol
CID 146405993
2-[4,6-bis(4,5-didecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-4,5-didecoxyphenol
CID 136913141
methyl 2-[4-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propanoate
CID 169156363
ethyl 3-(2-hydroxyethoxy)-2-methyl-4-(1,3,5-triazin-2-yl)benzoate
CID 175605111
3-[2-[4-(2,4-dimethylphenyl)-6-[2-(3-hydroxypropoxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propan-1-ol
CID 57208879
2-[2-(2-hydroxyethoxy)-3-methylphenoxy]ethanol
CID 139797700
2,5-dibutoxy-3,6-dimethylphenol
CID 90435242

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4,6-bis[4-butoxy-2-(2-hydroxyethoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-butoxy-2-methylphenoxy]ethanol?
The IUPAC name of 2-[6-[4,6-bis[4-butoxy-2-(2-hydroxyethoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-butoxy-2-methylphenoxy]ethanol (CID 171784743) is 2-[6-[4,6-bis[4-butoxy-2-(2-hydroxyethoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-butoxy-2-methylphenoxy]ethanol.
What is the SMILES notation for 2-[6-[4,6-bis[4-butoxy-2-(2-hydroxyethoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-butoxy-2-methylphenoxy]ethanol?
The canonical SMILES for 2-[6-[4,6-bis[4-butoxy-2-(2-hydroxyethoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-butoxy-2-methylphenoxy]ethanol is CCCCOc1ccc(-c2nc(-c3ccc(OCCCC)c(C)c3OCCO)nc(-c3ccc(OCCCC)c(C)c3OCCO)n2)c(OCCO)c1C.
What is the InChIKey of 2-[6-[4,6-bis[4-butoxy-2-(2-hydroxyethoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-butoxy-2-methylphenoxy]ethanol?
The InChIKey is GVCSZKOLEVEAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57N3O9/c1-7-10-22-49-34-16-13-31(37(28(34)4)52-25-19-46)40-43-41(32-14-17-35(50-23-11-8-2)29(5)38(32)53-26-20-47)45-42(44-40)33-15-18-36(51-24-12-9-3)30(6)39(33)54-27-21-48/h13-18,46-48H,7-12,19-27H2,1-6H3.
What are the key properties of 2-[6-[4,6-bis[4-butoxy-2-(2-hydroxyethoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-butoxy-2-methylphenoxy]ethanol?
2-[6-[4,6-bis[4-butoxy-2-(2-hydroxyethoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-butoxy-2-methylphenoxy]ethanol has a molecular weight of 747.93 g/mol, XLogP of 7.45, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4,6-bis[4-butoxy-2-(2-hydroxyethoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-butoxy-2-methylphenoxy]ethanol is sourced from PubChem (CID 171784743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).