2-[3-(benzotriazol-2-yl)-2-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate

C32H28N6O4 — CID 175051896

About 2-[3-(benzotriazol-2-yl)-2-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate

2-[3-(benzotriazol-2-yl)-2-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate (PubChem CID 175051896) has the molecular formula C32H28N6O4 and a molecular weight of 560.61 g/mol. Its IUPAC name is 2-[3-(benzotriazol-2-yl)-2-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[3-(benzotriazol-2-yl)-2-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
• PubChem CID: 175051896
• Molecular Formula: C32H28N6O4
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.22
• IUPAC Name: 2-[3-(benzotriazol-2-yl)-2-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCc1ccc(O)c(-n2nc3ccccc3n2)c1CCc1ccc(O)c(-n2nc3ccccc3n2)c1
• InChI: InChI=1S/C32H28N6O4/c1-20(2)32(41)42-18-17-22-13-16-30(40)31(38-35-26-9-5-6-10-27(26)36-38)23(22)14-11-21-12-15-29(39)28(19-21)37-33-24-7-3-4-8-25(24)34-37/h3-10,12-13,15-16,19,39-40H,1,11,14,17-18H2,2H3
• InChIKey: JLKCZZRJIHUTDS-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 128.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzotriazol-2-yl)-2-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[3-(benzotriazol-2-yl)-2-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate (CID 175051896) is 2-[3-(benzotriazol-2-yl)-2-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[3-(benzotriazol-2-yl)-2-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[3-(benzotriazol-2-yl)-2-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1ccc(O)c(-n2nc3ccccc3n2)c1CCc1ccc(O)c(-n2nc3ccccc3n2)c1.

What is the InChIKey of 2-[3-(benzotriazol-2-yl)-2-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate?

The InChIKey is JLKCZZRJIHUTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O4/c1-20(2)32(41)42-18-17-22-13-16-30(40)31(38-35-26-9-5-6-10-27(26)36-38)23(22)14-11-21-12-15-29(39)28(19-21)37-33-24-7-3-4-8-25(24)34-37/h3-10,12-13,15-16,19,39-40H,1,11,14,17-18H2,2H3.

What are the key properties of 2-[3-(benzotriazol-2-yl)-2-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate?

2-[3-(benzotriazol-2-yl)-2-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 560.61 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(benzotriazol-2-yl)-2-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 175051896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).