[2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate

C28H19ClN4O6 — CID 126188745

About [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate

[2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate (PubChem CID 126188745) has the molecular formula C28H19ClN4O6 and a molecular weight of 542.94 g/mol. Its IUPAC name is [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate.

Molecular Properties

• Compound Name: [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate
• PubChem CID: 126188745
• Molecular Formula: C28H19ClN4O6
• Molecular Weight: 542.94 g/mol
• Exact Mass: 542.10
• IUPAC Name: [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate
• SMILES: O=C(COC(=O)c1ccc(Cn2nnc3ccccc32)cc1)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C28H19ClN4O6/c29-22-4-3-7-25(33(36)37)27(22)39-21-14-12-19(13-15-21)26(34)17-38-28(35)20-10-8-18(9-11-20)16-32-24-6-2-1-5-23(24)30-31-32/h1-15H,16-17H2
• InChIKey: LPJIGHVZYRORIK-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 126.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.94
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate?

The IUPAC name of [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate (CID 126188745) is [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate.

What is the SMILES notation for [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate?

The canonical SMILES for [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate is O=C(COC(=O)c1ccc(Cn2nnc3ccccc32)cc1)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1.

What is the InChIKey of [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate?

The InChIKey is LPJIGHVZYRORIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN4O6/c29-22-4-3-7-25(33(36)37)27(22)39-21-14-12-19(13-15-21)26(34)17-38-28(35)20-10-8-18(9-11-20)16-32-24-6-2-1-5-23(24)30-31-32/h1-15H,16-17H2.

What are the key properties of [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate?

[2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate has a molecular weight of 542.94 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(benzotriazol-1-ylmethyl)benzoate is sourced from PubChem (CID 126188745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).