2-chloro-4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazine;[4-chloro-3-[4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanol;[2-chloro-5-(hydroxymethyl)phenyl]boronic acid

C38H38BCl3N6O8 — CID 159845036

About 2-chloro-4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazine;[4-chloro-3-[4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanol;[2-chloro-5-(hydroxymethyl)phenyl]boronic acid

2-chloro-4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazine;[4-chloro-3-[4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanol;[2-chloro-5-(hydroxymethyl)phenyl]boronic acid (PubChem CID 159845036) has the molecular formula C38H38BCl3N6O8 and a molecular weight of 823.93 g/mol. Its IUPAC name is 2-chloro-4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazine;[4-chloro-3-[4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanol;[2-chloro-5-(hydroxymethyl)phenyl]boronic acid.

Molecular Properties

• Compound Name: 2-chloro-4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazine;[4-chloro-3-[4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanol;[2-chloro-5-(hydroxymethyl)phenyl]boronic acid
• PubChem CID: 159845036
• Molecular Formula: C38H38BCl3N6O8
• Molecular Weight: 823.93 g/mol
• Exact Mass: 822.19
• IUPAC Name: 2-chloro-4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazine;[4-chloro-3-[4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanol;[2-chloro-5-(hydroxymethyl)phenyl]boronic acid
• SMILES: CCOc1ccc(-c2nc(Cl)nc(OC)n2)cc1.CCOc1ccc(-c2nc(OC)nc(-c3cc(CO)ccc3Cl)n2)cc1.OCc1ccc(Cl)c(B(O)O)c1
• InChI: InChI=1S/C19H18ClN3O3.C12H12ClN3O2.C7H8BClO3/c1-3-26-14-7-5-13(6-8-14)17-21-18(23-19(22-17)25-2)15-10-12(11-24)4-9-16(15)20;1-3-18-9-6-4-8(5-7-9)10-14-11(13)16-12(15-10)17-2;9-7-2-1-5(4-10)3-6(7)8(11)12/h4-10,24H,3,11H2,1-2H3;4-7H,3H2,1-2H3;1-3,10-12H,4H2
• InChIKey: NPENBLKPRKFMJJ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 195.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.93
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazine;[4-chloro-3-[4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanol;[2-chloro-5-(hydroxymethyl)phenyl]boronic acid?

The IUPAC name of 2-chloro-4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazine;[4-chloro-3-[4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanol;[2-chloro-5-(hydroxymethyl)phenyl]boronic acid (CID 159845036) is 2-chloro-4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazine;[4-chloro-3-[4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanol;[2-chloro-5-(hydroxymethyl)phenyl]boronic acid.

What is the SMILES notation for 2-chloro-4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazine;[4-chloro-3-[4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanol;[2-chloro-5-(hydroxymethyl)phenyl]boronic acid?

The canonical SMILES for 2-chloro-4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazine;[4-chloro-3-[4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanol;[2-chloro-5-(hydroxymethyl)phenyl]boronic acid is CCOc1ccc(-c2nc(Cl)nc(OC)n2)cc1.CCOc1ccc(-c2nc(OC)nc(-c3cc(CO)ccc3Cl)n2)cc1.OCc1ccc(Cl)c(B(O)O)c1.

What is the InChIKey of 2-chloro-4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazine;[4-chloro-3-[4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanol;[2-chloro-5-(hydroxymethyl)phenyl]boronic acid?

The InChIKey is NPENBLKPRKFMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3.C12H12ClN3O2.C7H8BClO3/c1-3-26-14-7-5-13(6-8-14)17-21-18(23-19(22-17)25-2)15-10-12(11-24)4-9-16(15)20;1-3-18-9-6-4-8(5-7-9)10-14-11(13)16-12(15-10)17-2;9-7-2-1-5(4-10)3-6(7)8(11)12/h4-10,24H,3,11H2,1-2H3;4-7H,3H2,1-2H3;1-3,10-12H,4H2.

What are the key properties of 2-chloro-4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazine;[4-chloro-3-[4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanol;[2-chloro-5-(hydroxymethyl)phenyl]boronic acid?

2-chloro-4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazine;[4-chloro-3-[4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanol;[2-chloro-5-(hydroxymethyl)phenyl]boronic acid has a molecular weight of 823.93 g/mol, XLogP of 5.87, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazine;[4-chloro-3-[4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanol;[2-chloro-5-(hydroxymethyl)phenyl]boronic acid is sourced from PubChem (CID 159845036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).