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

C54H75N3O12 — CID 169156365

IUPACoctyl 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
SMILESCCCCCCCCOC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(OC(C)C(=O)OCCCCCCCC)cc3O)nc(-c3ccc(OC(C)C(=O)OCCCCCC(C)C)cc3O)n2)c(O)c1
InChIInChI=1S/C54H75N3O12/c1-8-10-12-14-16-20-30-64-52(61)37(5)67-40-24-27-43(46(58)33-40)49-55-50(44-28-25-41(34-47(44)59)68-38(6)53(62)65-31-21-17-15-13-11-9-2)57-51(56-49)45-29-26-42(35-48(45)60)69-39(7)54(63)66-32-22-18-19-23-36(3)4/h24-29,33-39,58-60H,8-23,30-32H2,1-7H3
InChIKeyLVWFWXNCIMWMEW-UHFFFAOYSA-N
MW958.20 g/mol
LogP11.86
Rot. Bonds32

About 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

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 (PubChem CID 169156365) has the molecular formula C54H75N3O12 and a molecular weight of 958.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameoctyl 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
PubChem CID169156365
Molecular FormulaC54H75N3O12
Molecular Weight958.20 g/mol
Exact Mass957.54
IUPAC Nameoctyl 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
SMILESCCCCCCCCOC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(OC(C)C(=O)OCCCCCCCC)cc3O)nc(-c3ccc(OC(C)C(=O)OCCCCCC(C)C)cc3O)n2)c(O)c1
InChIInChI=1S/C54H75N3O12/c1-8-10-12-14-16-20-30-64-52(61)37(5)67-40-24-27-43(46(58)33-40)49-55-50(44-28-25-41(34-47(44)59)68-38(6)53(62)65-31-21-17-15-13-11-9-2)57-51(56-49)45-29-26-42(35-48(45)60)69-39(7)54(63)66-32-22-18-19-23-36(3)4/h24-29,33-39,58-60H,8-23,30-32H2,1-7H3
InChIKeyLVWFWXNCIMWMEW-UHFFFAOYSA-N
XLogP11.86
TPSA205.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.20
LogP ≤ 511.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

octyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 163385500
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-(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
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
[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] octyl carbonate
CID 158677029
butyl 2-(3-hydroxyphenoxy)propanoate
CID 154641842
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
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
methane;2-methoxyethyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 158424469
3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-1-octan-2-yloxybutan-2-one
CID 163582279
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCOC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(OC(C)C(=O)OCCCCCCCC)cc3O)nc(-c3ccc(OC(C)C(=O)OCCCCCC(C)C)cc3O)n2)c(O)c1.
What is the InChIKey of 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?
The InChIKey is LVWFWXNCIMWMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H75N3O12/c1-8-10-12-14-16-20-30-64-52(61)37(5)67-40-24-27-43(46(58)33-40)49-55-50(44-28-25-41(34-47(44)59)68-38(6)53(62)65-31-21-17-15-13-11-9-2)57-51(56-49)45-29-26-42(35-48(45)60)69-39(7)54(63)66-32-22-18-19-23-36(3)4/h24-29,33-39,58-60H,8-23,30-32H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 958.20 g/mol, XLogP of 11.86, 32 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169156365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).