2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylpropanoic acid;methane;methyl 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetate

C47H50N6O8 — CID 157372809

About 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylpropanoic acid;methane;methyl 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetate

2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylpropanoic acid;methane;methyl 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetate (PubChem CID 157372809) has the molecular formula C47H50N6O8 and a molecular weight of 826.95 g/mol. Its IUPAC name is 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylpropanoic acid;methane;methyl 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetate.

Molecular Properties

• Compound Name: 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylpropanoic acid;methane;methyl 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetate
• PubChem CID: 157372809
• Molecular Formula: C47H50N6O8
• Molecular Weight: 826.95 g/mol
• Exact Mass: 826.37
• IUPAC Name: 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylpropanoic acid;methane;methyl 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetate
• SMILES: C.C.C.COC(=O)C(Oc1ccc(OC)cc1-n1nc2ccccc2n1)c1ccccc1.COc1ccc(OC(C)(C(=O)O)c2ccccc2)c(-n2nc3ccccc3n2)c1
• InChI: InChI=1S/2C22H19N3O4.3CH4/c1-22(21(26)27,15-8-4-3-5-9-15)29-20-13-12-16(28-2)14-19(20)25-23-17-10-6-7-11-18(17)24-25;1-27-16-12-13-20(29-21(22(26)28-2)15-8-4-3-5-9-15)19(14-16)25-23-17-10-6-7-11-18(17)24-25;;;/h3-14H,1-2H3,(H,26,27);3-14,21H,1-2H3;3*1H4
• InChIKey: BJYSFBXAJQKHPN-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 161.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.95
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylpropanoic acid;methane;methyl 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetate?

The IUPAC name of 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylpropanoic acid;methane;methyl 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetate (CID 157372809) is 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylpropanoic acid;methane;methyl 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetate.

What is the SMILES notation for 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylpropanoic acid;methane;methyl 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetate?

The canonical SMILES for 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylpropanoic acid;methane;methyl 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetate is C.C.C.COC(=O)C(Oc1ccc(OC)cc1-n1nc2ccccc2n1)c1ccccc1.COc1ccc(OC(C)(C(=O)O)c2ccccc2)c(-n2nc3ccccc3n2)c1.

What is the InChIKey of 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylpropanoic acid;methane;methyl 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetate?

The InChIKey is BJYSFBXAJQKHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H19N3O4.3CH4/c1-22(21(26)27,15-8-4-3-5-9-15)29-20-13-12-16(28-2)14-19(20)25-23-17-10-6-7-11-18(17)24-25;1-27-16-12-13-20(29-21(22(26)28-2)15-8-4-3-5-9-15)19(14-16)25-23-17-10-6-7-11-18(17)24-25;;;/h3-14H,1-2H3,(H,26,27);3-14,21H,1-2H3;3*1H4.

What are the key properties of 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylpropanoic acid;methane;methyl 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetate?

2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylpropanoic acid;methane;methyl 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetate has a molecular weight of 826.95 g/mol, XLogP of 9.44, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylpropanoic acid;methane;methyl 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetate is sourced from PubChem (CID 157372809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).