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

C47H57N3O12 — CID 135967661

About 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

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 (PubChem CID 135967661) has the molecular formula C47H57N3O12 and a molecular weight of 855.98 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 135967661
• Molecular Formula: C47H57N3O12
• Molecular Weight: 855.98 g/mol
• Exact Mass: 855.39
• IUPAC Name: 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
• SMILES: CCCCCCCC1C(CC(=O)O)CCCC1CC(=O)OCOC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OC(C)C(C)=O)cc3O)n2)c(O)c1
• InChI: InChI=1S/C47H57N3O12/c1-6-7-8-9-10-14-37-32(23-42(54)55)12-11-13-33(37)24-43(56)59-27-60-47(57)30(4)62-36-20-22-39(41(53)26-36)46-49-44(31-15-17-34(58-5)18-16-31)48-45(50-46)38-21-19-35(25-40(38)52)61-29(3)28(2)51/h15-22,25-26,29-30,32-33,37,52-53H,6-14,23-24,27H2,1-5H3,(H,54,55)
• InChIKey: XFRLVGUCKLFNKG-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 213.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.98
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCCCCC1C(CC(=O)O)CCCC1CC(=O)OCOC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OC(C)C(C)=O)cc3O)n2)c(O)c1.

What is the InChIKey of 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?

The InChIKey is XFRLVGUCKLFNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57N3O12/c1-6-7-8-9-10-14-37-32(23-42(54)55)12-11-13-33(37)24-43(56)59-27-60-47(57)30(4)62-36-20-22-39(41(53)26-36)46-49-44(31-15-17-34(58-5)18-16-31)48-45(50-46)38-21-19-35(25-40(38)52)61-29(3)28(2)51/h15-22,25-26,29-30,32-33,37,52-53H,6-14,23-24,27H2,1-5H3,(H,54,55).

What are the key properties of 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?

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 has a molecular weight of 855.98 g/mol, XLogP of 8.72, 22 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 135967661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).