methane;2-methoxyethyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate

C32H37N3O5 — CID 158424469

IUPACmethane;2-methoxyethyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
SMILESC.COCCOC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1
InChIInChI=1S/C31H33N3O5.CH4/c1-18-7-10-24(20(3)15-18)28-32-29(25-11-8-19(2)16-21(25)4)34-30(33-28)26-12-9-23(17-27(26)35)39-22(5)31(36)38-14-13-37-6;/h7-12,15-17,22,35H,13-14H2,1-6H3;1H4
InChIKeyHAWPIIXSUICCTM-UHFFFAOYSA-N
MW543.66 g/mol
LogP6.40
Rot. Bonds9

About methane;2-methoxyethyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate

methane;2-methoxyethyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate (PubChem CID 158424469) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is methane;2-methoxyethyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate.

Molecular Properties

Compound Namemethane;2-methoxyethyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
PubChem CID158424469
Molecular FormulaC32H37N3O5
Molecular Weight543.66 g/mol
Exact Mass543.27
IUPAC Namemethane;2-methoxyethyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
SMILESC.COCCOC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1
InChIInChI=1S/C31H33N3O5.CH4/c1-18-7-10-24(20(3)15-18)28-32-29(25-11-8-19(2)16-21(25)4)34-30(33-28)26-12-9-23(17-27(26)35)39-22(5)31(36)38-14-13-37-6;/h7-12,15-17,22,35H,13-14H2,1-6H3;1H4
InChIKeyHAWPIIXSUICCTM-UHFFFAOYSA-N
XLogP6.40
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
2-[4-(2,4-dimethylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-1,3,5-triazin-2-yl]-5-methoxyphenol;ethane;methane
CID 159882082
2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-N-(4-hydroxy-3-oxobutyl)propanamide
CID 163418739
2-[4-(2,4-dimethylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-1,3,5-triazin-2-yl]-5-methoxyphenol;ethane
CID 135988448
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-propoxyphenol
CID 135736962
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-[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
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
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-tridecoxyphenol
CID 135828198
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol
CID 161357419
[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 3-dodecoxy-2-hydroxypropanoate
CID 151565847
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

Frequently Asked Questions

What is the IUPAC name of methane;2-methoxyethyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?
The IUPAC name of methane;2-methoxyethyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate (CID 158424469) is methane;2-methoxyethyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate.
What is the SMILES notation for methane;2-methoxyethyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?
The canonical SMILES for methane;2-methoxyethyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate is C.COCCOC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1.
What is the InChIKey of methane;2-methoxyethyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?
The InChIKey is HAWPIIXSUICCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5.CH4/c1-18-7-10-24(20(3)15-18)28-32-29(25-11-8-19(2)16-21(25)4)34-30(33-28)26-12-9-23(17-27(26)35)39-22(5)31(36)38-14-13-37-6;/h7-12,15-17,22,35H,13-14H2,1-6H3;1H4.
What are the key properties of methane;2-methoxyethyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate?
methane;2-methoxyethyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate has a molecular weight of 543.66 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methoxyethyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate is sourced from PubChem (CID 158424469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).