3-[3-(5-chlorobenzotriazol-2-yl)-5-[[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]methyl]-4-hydroxyphenyl]propyl 2-methylprop-2-enoate

C39H36Cl2N6O6 — CID 18474460

About 3-[3-(5-chlorobenzotriazol-2-yl)-5-[[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]methyl]-4-hydroxyphenyl]propyl 2-methylprop-2-enoate

3-[3-(5-chlorobenzotriazol-2-yl)-5-[[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]methyl]-4-hydroxyphenyl]propyl 2-methylprop-2-enoate (PubChem CID 18474460) has the molecular formula C39H36Cl2N6O6 and a molecular weight of 755.66 g/mol. Its IUPAC name is 3-[3-(5-chlorobenzotriazol-2-yl)-5-[[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]methyl]-4-hydroxyphenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[3-(5-chlorobenzotriazol-2-yl)-5-[[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]methyl]-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 18474460
• Molecular Formula: C39H36Cl2N6O6
• Molecular Weight: 755.66 g/mol
• Exact Mass: 754.21
• IUPAC Name: 3-[3-(5-chlorobenzotriazol-2-yl)-5-[[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]methyl]-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(Cc2cc(CCCOC(=O)C(=C)C)cc(-n3nc4ccc(Cl)cc4n3)c2O)c(O)c(-n2nc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C39H36Cl2N6O6/c1-22(2)38(50)52-13-5-7-24-15-26(36(48)34(17-24)46-42-30-11-9-28(40)20-32(30)44-46)19-27-16-25(8-6-14-53-39(51)23(3)4)18-35(37(27)49)47-43-31-12-10-29(41)21-33(31)45-47/h9-12,15-18,20-21,48-49H,1,3,5-8,13-14,19H2,2,4H3
• InChIKey: QZRMUEQPLIGNPQ-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 154.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.66
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-chlorobenzotriazol-2-yl)-5-[[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]methyl]-4-hydroxyphenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[3-(5-chlorobenzotriazol-2-yl)-5-[[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]methyl]-4-hydroxyphenyl]propyl 2-methylprop-2-enoate (CID 18474460) is 3-[3-(5-chlorobenzotriazol-2-yl)-5-[[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]methyl]-4-hydroxyphenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[3-(5-chlorobenzotriazol-2-yl)-5-[[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]methyl]-4-hydroxyphenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[3-(5-chlorobenzotriazol-2-yl)-5-[[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]methyl]-4-hydroxyphenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(Cc2cc(CCCOC(=O)C(=C)C)cc(-n3nc4ccc(Cl)cc4n3)c2O)c(O)c(-n2nc3ccc(Cl)cc3n2)c1.

What is the InChIKey of 3-[3-(5-chlorobenzotriazol-2-yl)-5-[[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]methyl]-4-hydroxyphenyl]propyl 2-methylprop-2-enoate?

The InChIKey is QZRMUEQPLIGNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36Cl2N6O6/c1-22(2)38(50)52-13-5-7-24-15-26(36(48)34(17-24)46-42-30-11-9-28(40)20-32(30)44-46)19-27-16-25(8-6-14-53-39(51)23(3)4)18-35(37(27)49)47-43-31-12-10-29(41)21-33(31)45-47/h9-12,15-18,20-21,48-49H,1,3,5-8,13-14,19H2,2,4H3.

What are the key properties of 3-[3-(5-chlorobenzotriazol-2-yl)-5-[[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]methyl]-4-hydroxyphenyl]propyl 2-methylprop-2-enoate?

3-[3-(5-chlorobenzotriazol-2-yl)-5-[[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]methyl]-4-hydroxyphenyl]propyl 2-methylprop-2-enoate has a molecular weight of 755.66 g/mol, XLogP of 7.57, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(5-chlorobenzotriazol-2-yl)-5-[[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]methyl]-4-hydroxyphenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 18474460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).