[5-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone;methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate

C56H62N6O7 — CID 91147725

About [5-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone;methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate

[5-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone;methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate (PubChem CID 91147725) has the molecular formula C56H62N6O7 and a molecular weight of 931.15 g/mol. Its IUPAC name is [5-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone;methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate.

Molecular Properties

• Compound Name: [5-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone;methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
• PubChem CID: 91147725
• Molecular Formula: C56H62N6O7
• Molecular Weight: 931.15 g/mol
• Exact Mass: 930.47
• IUPAC Name: [5-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone;methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
• SMILES: CCOc1cc(O)c(C(=O)c2ccccc2)cc1Cc1cc(C(C)(C)CC(C)(C)C)cc(-n2nc3ccccc3n2)c1O.COC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C36H39N3O4.C20H23N3O3/c1-7-43-32-21-31(40)27(33(41)23-13-9-8-10-14-23)19-24(32)17-25-18-26(36(5,6)22-35(2,3)4)20-30(34(25)42)39-37-28-15-11-12-16-29(28)38-39;1-20(2,3)14-11-13(9-10-18(24)26-4)12-17(19(14)25)23-21-15-7-5-6-8-16(15)22-23/h8-16,18-21,40,42H,7,17,22H2,1-6H3;5-8,11-12,25H,9-10H2,1-4H3
• InChIKey: UIPPZVSONVFWCE-UHFFFAOYSA-N
• XLogP: 11.30
• TPSA: 174.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.15
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [5-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone;methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate?

The IUPAC name of [5-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone;methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate (CID 91147725) is [5-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone;methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate.

What is the SMILES notation for [5-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone;methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate?

The canonical SMILES for [5-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone;methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate is CCOc1cc(O)c(C(=O)c2ccccc2)cc1Cc1cc(C(C)(C)CC(C)(C)C)cc(-n2nc3ccccc3n2)c1O.COC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.

What is the InChIKey of [5-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone;methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate?

The InChIKey is UIPPZVSONVFWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O4.C20H23N3O3/c1-7-43-32-21-31(40)27(33(41)23-13-9-8-10-14-23)19-24(32)17-25-18-26(36(5,6)22-35(2,3)4)20-30(34(25)42)39-37-28-15-11-12-16-29(28)38-39;1-20(2,3)14-11-13(9-10-18(24)26-4)12-17(19(14)25)23-21-15-7-5-6-8-16(15)22-23/h8-16,18-21,40,42H,7,17,22H2,1-6H3;5-8,11-12,25H,9-10H2,1-4H3.

What are the key properties of [5-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone;methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate?

[5-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone;methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate has a molecular weight of 931.15 g/mol, XLogP of 11.30, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-ethoxy-2-hydroxyphenyl]-phenylmethanone;methyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate is sourced from PubChem (CID 91147725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).