3-[3-tert-butyl-5-(5-chloro-2H-benzotriazol-4-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate

C23H26ClN3O4 — CID 136660267

About 3-[3-tert-butyl-5-(5-chloro-2H-benzotriazol-4-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate

3-[3-tert-butyl-5-(5-chloro-2H-benzotriazol-4-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate (PubChem CID 136660267) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-(5-chloro-2H-benzotriazol-4-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[3-tert-butyl-5-(5-chloro-2H-benzotriazol-4-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate
• PubChem CID: 136660267
• Molecular Formula: C23H26ClN3O4
• Molecular Weight: 443.93 g/mol
• Exact Mass: 443.16
• IUPAC Name: 3-[3-tert-butyl-5-(5-chloro-2H-benzotriazol-4-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCOc1cc(-c2c(Cl)ccc3n[nH]nc23)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C23H26ClN3O4/c1-13(2)22(29)31-10-6-9-30-14-11-15(21(28)16(12-14)23(3,4)5)19-17(24)7-8-18-20(19)26-27-25-18/h7-8,11-12,28H,1,6,9-10H2,2-5H3,(H,25,26,27)
• InChIKey: QRHAIWVPSPKCPA-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.93
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-tert-butyl-5-(5-chloro-2H-benzotriazol-4-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[3-tert-butyl-5-(5-chloro-2H-benzotriazol-4-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate (CID 136660267) is 3-[3-tert-butyl-5-(5-chloro-2H-benzotriazol-4-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[3-tert-butyl-5-(5-chloro-2H-benzotriazol-4-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[3-tert-butyl-5-(5-chloro-2H-benzotriazol-4-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCOc1cc(-c2c(Cl)ccc3n[nH]nc23)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 3-[3-tert-butyl-5-(5-chloro-2H-benzotriazol-4-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate?

The InChIKey is QRHAIWVPSPKCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4/c1-13(2)22(29)31-10-6-9-30-14-11-15(21(28)16(12-14)23(3,4)5)19-17(24)7-8-18-20(19)26-27-25-18/h7-8,11-12,28H,1,6,9-10H2,2-5H3,(H,25,26,27).

What are the key properties of 3-[3-tert-butyl-5-(5-chloro-2H-benzotriazol-4-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate?

3-[3-tert-butyl-5-(5-chloro-2H-benzotriazol-4-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate has a molecular weight of 443.93 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butyl-5-(5-chloro-2H-benzotriazol-4-yl)-4-hydroxyphenoxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 136660267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).