2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxymethyl 3-oxobutanoate

C34H33N3O12 — CID 135967659

About 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxymethyl 3-oxobutanoate

2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxymethyl 3-oxobutanoate (PubChem CID 135967659) has the molecular formula C34H33N3O12 and a molecular weight of 675.65 g/mol. Its IUPAC name is 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxymethyl 3-oxobutanoate.

Molecular Properties

• Compound Name: 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxymethyl 3-oxobutanoate
• PubChem CID: 135967659
• Molecular Formula: C34H33N3O12
• Molecular Weight: 675.65 g/mol
• Exact Mass: 675.21
• IUPAC Name: 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxymethyl 3-oxobutanoate
• SMILES: COC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OC(C)C(=O)OCOC(=O)CC(C)=O)cc3O)n2)c(O)c1
• InChI: InChI=1S/C34H33N3O12/c1-18(38)14-29(41)46-17-47-34(43)20(3)49-24-11-13-26(28(40)16-24)32-36-30(21-6-8-22(44-4)9-7-21)35-31(37-32)25-12-10-23(15-27(25)39)48-19(2)33(42)45-5/h6-13,15-16,19-20,39-40H,14,17H2,1-5H3
• InChIKey: AAYOSSUEHMUOGT-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 202.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.65
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxymethyl 3-oxobutanoate?

The IUPAC name of 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxymethyl 3-oxobutanoate (CID 135967659) is 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxymethyl 3-oxobutanoate.

What is the SMILES notation for 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxymethyl 3-oxobutanoate?

The canonical SMILES for 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxymethyl 3-oxobutanoate is COC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OC(C)C(=O)OCOC(=O)CC(C)=O)cc3O)n2)c(O)c1.

What is the InChIKey of 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxymethyl 3-oxobutanoate?

The InChIKey is AAYOSSUEHMUOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O12/c1-18(38)14-29(41)46-17-47-34(43)20(3)49-24-11-13-26(28(40)16-24)32-36-30(21-6-8-22(44-4)9-7-21)35-31(37-32)25-12-10-23(15-27(25)39)48-19(2)33(42)45-5/h6-13,15-16,19-20,39-40H,14,17H2,1-5H3.

What are the key properties of 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxymethyl 3-oxobutanoate?

2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxymethyl 3-oxobutanoate has a molecular weight of 675.65 g/mol, XLogP of 4.02, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoyloxymethyl 3-oxobutanoate is sourced from PubChem (CID 135967659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).