methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate

C27H21N3O9 — CID 3094623

IUPACmethyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2nc(Oc3ccc(C(=O)OC)cc3)nc(Oc3ccc(C(=O)OC)cc3)n2)cc1
InChIInChI=1S/C27H21N3O9/c1-34-22(31)16-4-10-19(11-5-16)37-25-28-26(38-20-12-6-17(7-13-20)23(32)35-2)30-27(29-25)39-21-14-8-18(9-15-21)24(33)36-3/h4-15H,1-3H3
InChIKeyZBGTVGICFFFLHQ-UHFFFAOYSA-N
MW531.48 g/mol
LogP4.61
Rot. Bonds9

About methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate

methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate (PubChem CID 3094623) has the molecular formula C27H21N3O9 and a molecular weight of 531.48 g/mol. Its IUPAC name is methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
PubChem CID3094623
Molecular FormulaC27H21N3O9
Molecular Weight531.48 g/mol
Exact Mass531.13
IUPAC Namemethyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2nc(Oc3ccc(C(=O)OC)cc3)nc(Oc3ccc(C(=O)OC)cc3)n2)cc1
InChIInChI=1S/C27H21N3O9/c1-34-22(31)16-4-10-19(11-5-16)37-25-28-26(38-20-12-6-17(7-13-20)23(32)35-2)30-27(29-25)39-21-14-8-18(9-15-21)24(33)36-3/h4-15H,1-3H3
InChIKeyZBGTVGICFFFLHQ-UHFFFAOYSA-N
XLogP4.61
TPSA145.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.48
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate with MolForge

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Related Compounds

methyl 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
CID 742835
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
methyl 4-[[4-(benzylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]benzoate
CID 6958950
methyl 4-[4-(4-hydroxyphenoxy)phenoxy]benzoate
CID 10314933
methyl 4-(5-bromo-4-methoxypyrimidin-2-yl)oxybenzoate
CID 106999530
methyl 4-[[4-(dimethylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
CID 29128239
formic acid;methyl 4-methoxybenzoate
CID 159779883
anisole;methyl 4-methoxybenzoate
CID 158093995
ethyl 4-[[4-(diethylamino)-6-(4-ethoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
CID 23265613
4-[[4-(4-carbamoylphenoxy)-6-(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]benzamide
CID 162501088
methyl 4-(4-phenylphenoxy)benzoate
CID 15230373
methyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate
CID 44542692

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate (CID 3094623) is methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate is COC(=O)c1ccc(Oc2nc(Oc3ccc(C(=O)OC)cc3)nc(Oc3ccc(C(=O)OC)cc3)n2)cc1.
What is the InChIKey of methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate?
The InChIKey is ZBGTVGICFFFLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O9/c1-34-22(31)16-4-10-19(11-5-16)37-25-28-26(38-20-12-6-17(7-13-20)23(32)35-2)30-27(29-25)39-21-14-8-18(9-15-21)24(33)36-3/h4-15H,1-3H3.
What are the key properties of methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate?
methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate has a molecular weight of 531.48 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate is sourced from PubChem (CID 3094623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).