2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-(4-methoxyphenyl)acetic acid;ethyl 2-bromo-2-(4-methoxyphenyl)acetate;methane

C55H67BrN6O8 — CID 159865381

About 2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-(4-methoxyphenyl)acetic acid;ethyl 2-bromo-2-(4-methoxyphenyl)acetate;methane

2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-(4-methoxyphenyl)acetic acid;ethyl 2-bromo-2-(4-methoxyphenyl)acetate;methane (PubChem CID 159865381) has the molecular formula C55H67BrN6O8 and a molecular weight of 1020.08 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-(4-methoxyphenyl)acetic acid;ethyl 2-bromo-2-(4-methoxyphenyl)acetate;methane.

Molecular Properties

• Compound Name: 2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-(4-methoxyphenyl)acetic acid;ethyl 2-bromo-2-(4-methoxyphenyl)acetate;methane
• PubChem CID: 159865381
• Molecular Formula: C55H67BrN6O8
• Molecular Weight: 1020.08 g/mol
• Exact Mass: 1018.42
• IUPAC Name: 2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-(4-methoxyphenyl)acetic acid;ethyl 2-bromo-2-(4-methoxyphenyl)acetate;methane
• SMILES: C.C.C.CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1.CCOC(=O)C(Br)c1ccc(OC)cc1.COc1ccc(C(Oc2ccc(C(C)(C)C)cc2-n2nc3ccccc3n2)C(=O)O)cc1
• InChI: InChI=1S/C25H25N3O4.C16H17N3O.C11H13BrO3.3CH4/c1-25(2,3)17-11-14-22(21(15-17)28-26-19-7-5-6-8-20(19)27-28)32-23(24(29)30)16-9-12-18(31-4)13-10-16;1-16(2,3)11-8-9-15(20)14(10-11)19-17-12-6-4-5-7-13(12)18-19;1-3-15-11(13)10(12)8-4-6-9(14-2)7-5-8;;;/h5-15,23H,1-4H3,(H,29,30);4-10,20H,1-3H3;4-7,10H,3H2,1-2H3;3*1H4
• InChIKey: NRQYOCBFOJNALF-UHFFFAOYSA-N
• XLogP: 12.96
• TPSA: 172.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.08
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-(4-methoxyphenyl)acetic acid;ethyl 2-bromo-2-(4-methoxyphenyl)acetate;methane?

The IUPAC name of 2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-(4-methoxyphenyl)acetic acid;ethyl 2-bromo-2-(4-methoxyphenyl)acetate;methane (CID 159865381) is 2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-(4-methoxyphenyl)acetic acid;ethyl 2-bromo-2-(4-methoxyphenyl)acetate;methane.

What is the SMILES notation for 2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-(4-methoxyphenyl)acetic acid;ethyl 2-bromo-2-(4-methoxyphenyl)acetate;methane?

The canonical SMILES for 2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-(4-methoxyphenyl)acetic acid;ethyl 2-bromo-2-(4-methoxyphenyl)acetate;methane is C.C.C.CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1.CCOC(=O)C(Br)c1ccc(OC)cc1.COc1ccc(C(Oc2ccc(C(C)(C)C)cc2-n2nc3ccccc3n2)C(=O)O)cc1.

What is the InChIKey of 2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-(4-methoxyphenyl)acetic acid;ethyl 2-bromo-2-(4-methoxyphenyl)acetate;methane?

The InChIKey is NRQYOCBFOJNALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4.C16H17N3O.C11H13BrO3.3CH4/c1-25(2,3)17-11-14-22(21(15-17)28-26-19-7-5-6-8-20(19)27-28)32-23(24(29)30)16-9-12-18(31-4)13-10-16;1-16(2,3)11-8-9-15(20)14(10-11)19-17-12-6-4-5-7-13(12)18-19;1-3-15-11(13)10(12)8-4-6-9(14-2)7-5-8;;;/h5-15,23H,1-4H3,(H,29,30);4-10,20H,1-3H3;4-7,10H,3H2,1-2H3;3*1H4.

What are the key properties of 2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-(4-methoxyphenyl)acetic acid;ethyl 2-bromo-2-(4-methoxyphenyl)acetate;methane?

2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-(4-methoxyphenyl)acetic acid;ethyl 2-bromo-2-(4-methoxyphenyl)acetate;methane has a molecular weight of 1020.08 g/mol, XLogP of 12.96, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzotriazol-2-yl)-4-tert-butylphenol;2-[2-(benzotriazol-2-yl)-4-tert-butylphenoxy]-2-(4-methoxyphenyl)acetic acid;ethyl 2-bromo-2-(4-methoxyphenyl)acetate;methane is sourced from PubChem (CID 159865381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).