4-[2-[3-hydroxy-4-[4-[2-hydroxy-4-(3-oxobutan-2-yloxy)phenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxy]butyl 10-oxoundecanoate

C44H53N3O11 — CID 135671231

IUPAC4-[2-[3-hydroxy-4-[4-[2-hydroxy-4-(3-oxobutan-2-yloxy)phenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxy]butyl 10-oxoundecanoate
SMILESCOc1ccc(-c2nc(-c3ccc(OC(C)C(C)=O)cc3O)nc(-c3ccc(OC(C)C(=O)OCCCCOC(=O)CCCCCCCCC(C)=O)cc3O)n2)cc1
InChIInChI=1S/C44H53N3O11/c1-28(48)14-10-8-6-7-9-11-15-40(52)55-24-12-13-25-56-44(53)31(4)58-35-21-23-37(39(51)27-35)43-46-41(32-16-18-33(54-5)19-17-32)45-42(47-43)36-22-20-34(26-38(36)50)57-30(3)29(2)49/h16-23,26-27,30-31,50-51H,6-15,24-25H2,1-5H3
InChIKeyYALUCZRVQKIIPW-UHFFFAOYSA-N
MW799.92 g/mol
LogP7.99
Rot. Bonds24

About 4-[2-[3-hydroxy-4-[4-[2-hydroxy-4-(3-oxobutan-2-yloxy)phenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxy]butyl 10-oxoundecanoate

4-[2-[3-hydroxy-4-[4-[2-hydroxy-4-(3-oxobutan-2-yloxy)phenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxy]butyl 10-oxoundecanoate (PubChem CID 135671231) has the molecular formula C44H53N3O11 and a molecular weight of 799.92 g/mol. Its IUPAC name is 4-[2-[3-hydroxy-4-[4-[2-hydroxy-4-(3-oxobutan-2-yloxy)phenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxy]butyl 10-oxoundecanoate.

Molecular Properties

Compound Name4-[2-[3-hydroxy-4-[4-[2-hydroxy-4-(3-oxobutan-2-yloxy)phenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxy]butyl 10-oxoundecanoate
PubChem CID135671231
Molecular FormulaC44H53N3O11
Molecular Weight799.92 g/mol
Exact Mass799.37
IUPAC Name4-[2-[3-hydroxy-4-[4-[2-hydroxy-4-(3-oxobutan-2-yloxy)phenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxy]butyl 10-oxoundecanoate
SMILESCOc1ccc(-c2nc(-c3ccc(OC(C)C(C)=O)cc3O)nc(-c3ccc(OC(C)C(=O)OCCCCOC(=O)CCCCCCCCC(C)=O)cc3O)n2)cc1
InChIInChI=1S/C44H53N3O11/c1-28(48)14-10-8-6-7-9-11-15-40(52)55-24-12-13-25-56-44(53)31(4)58-35-21-23-37(39(51)27-35)43-46-41(32-16-18-33(54-5)19-17-32)45-42(47-43)36-22-20-34(26-38(36)50)57-30(3)29(2)49/h16-23,26-27,30-31,50-51H,6-15,24-25H2,1-5H3
InChIKeyYALUCZRVQKIIPW-UHFFFAOYSA-N
XLogP7.99
TPSA193.56 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.92
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[2-[3-hydroxy-4-[4-[2-hydroxy-4-(3-oxobutan-2-yloxy)phenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxy]butyl 10-oxoundecanoate with MolForge

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Related Compounds

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
octyl 2-[3-hydroxy-4-[4-[2-hydroxy-4-[1-(6-methylheptoxy)-1-oxopropan-2-yl]oxyphenyl]-6-[2-hydroxy-4-(1-octoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]phenoxy]propanoate
CID 169156365
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
bis[2-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]ethyl] dodecanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] decanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] dodecanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] hexanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] octanedioate
CID 158563004
2-[2-heptyl-3-[2-[2-[3-hydroxy-4-[4-[2-hydroxy-4-(3-oxobutan-2-yloxy)phenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxymethoxy]-2-oxoethyl]cyclohexyl]acetic acid
CID 135967661
octyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 163385500
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
ethyl 2-[4-[4-(4-chlorophenyl)-6-[4-(11-ethoxy-11-oxoundecoxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]undecanoate
CID 136608110
methane;2-methoxyethyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 158424469
pentyl 2-[3-hydroxy-4-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoate
CID 137071439
[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] octyl carbonate
CID 158677029
2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]pentan-3-one
CID 165088688

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-hydroxy-4-[4-[2-hydroxy-4-(3-oxobutan-2-yloxy)phenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxy]butyl 10-oxoundecanoate?
The IUPAC name of 4-[2-[3-hydroxy-4-[4-[2-hydroxy-4-(3-oxobutan-2-yloxy)phenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxy]butyl 10-oxoundecanoate (CID 135671231) is 4-[2-[3-hydroxy-4-[4-[2-hydroxy-4-(3-oxobutan-2-yloxy)phenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxy]butyl 10-oxoundecanoate.
What is the SMILES notation for 4-[2-[3-hydroxy-4-[4-[2-hydroxy-4-(3-oxobutan-2-yloxy)phenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxy]butyl 10-oxoundecanoate?
The canonical SMILES for 4-[2-[3-hydroxy-4-[4-[2-hydroxy-4-(3-oxobutan-2-yloxy)phenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxy]butyl 10-oxoundecanoate is COc1ccc(-c2nc(-c3ccc(OC(C)C(C)=O)cc3O)nc(-c3ccc(OC(C)C(=O)OCCCCOC(=O)CCCCCCCCC(C)=O)cc3O)n2)cc1.
What is the InChIKey of 4-[2-[3-hydroxy-4-[4-[2-hydroxy-4-(3-oxobutan-2-yloxy)phenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxy]butyl 10-oxoundecanoate?
The InChIKey is YALUCZRVQKIIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N3O11/c1-28(48)14-10-8-6-7-9-11-15-40(52)55-24-12-13-25-56-44(53)31(4)58-35-21-23-37(39(51)27-35)43-46-41(32-16-18-33(54-5)19-17-32)45-42(47-43)36-22-20-34(26-38(36)50)57-30(3)29(2)49/h16-23,26-27,30-31,50-51H,6-15,24-25H2,1-5H3.
What are the key properties of 4-[2-[3-hydroxy-4-[4-[2-hydroxy-4-(3-oxobutan-2-yloxy)phenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxy]butyl 10-oxoundecanoate?
4-[2-[3-hydroxy-4-[4-[2-hydroxy-4-(3-oxobutan-2-yloxy)phenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxy]butyl 10-oxoundecanoate has a molecular weight of 799.92 g/mol, XLogP of 7.99, 24 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-hydroxy-4-[4-[2-hydroxy-4-(3-oxobutan-2-yloxy)phenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxy]butyl 10-oxoundecanoate is sourced from PubChem (CID 135671231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).