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

C32H33N3O9 — CID 169156362

About 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

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 (PubChem CID 169156362) has the molecular formula C32H33N3O9 and a molecular weight of 603.63 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 169156362
• Molecular Formula: C32H33N3O9
• Molecular Weight: 603.63 g/mol
• Exact Mass: 603.22
• IUPAC Name: 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
• SMILES: CCC(Oc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OC(CC)C(=O)OC)cc3O)n2)c(O)c1)C(=O)OC
• InChI: InChI=1S/C32H33N3O9/c1-6-26(31(38)41-4)43-20-12-14-22(24(36)16-20)29-33-28(18-8-10-19(40-3)11-9-18)34-30(35-29)23-15-13-21(17-25(23)37)44-27(7-2)32(39)42-5/h8-17,26-27,36-37H,6-7H2,1-5H3
• InChIKey: XXMCTVCLJGZUME-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 159.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.63
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

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

What is the InChIKey of 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?

The InChIKey is XXMCTVCLJGZUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O9/c1-6-26(31(38)41-4)43-20-12-14-22(24(36)16-20)29-33-28(18-8-10-19(40-3)11-9-18)34-30(35-29)23-15-13-21(17-25(23)37)44-27(7-2)32(39)42-5/h8-17,26-27,36-37H,6-7H2,1-5H3.

What are the key properties of 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?

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 has a molecular weight of 603.63 g/mol, XLogP of 4.95, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 169156362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).