[(1S)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-(benzotriazol-1-ylmethyl)benzoate

C28H20ClN3O3 — CID 126190169

IUPAC[(1S)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-(benzotriazol-1-ylmethyl)benzoate
SMILESO=C(O[C@H](C(=O)c1ccc(Cl)cc1)c1ccccc1)c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C28H20ClN3O3/c29-23-16-14-20(15-17-23)26(33)27(21-6-2-1-3-7-21)35-28(34)22-12-10-19(11-13-22)18-32-25-9-5-4-8-24(25)30-31-32/h1-17,27H,18H2/t27-/m0/s1
InChIKeyUVCKEYVYKFPIKU-MHZLTWQESA-N
MW481.94 g/mol
LogP5.91
Rot. Bonds7

About [(1S)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-(benzotriazol-1-ylmethyl)benzoate

[(1S)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-(benzotriazol-1-ylmethyl)benzoate (PubChem CID 126190169) has the molecular formula C28H20ClN3O3 and a molecular weight of 481.94 g/mol. Its IUPAC name is [(1S)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-(benzotriazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name[(1S)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-(benzotriazol-1-ylmethyl)benzoate
PubChem CID126190169
Molecular FormulaC28H20ClN3O3
Molecular Weight481.94 g/mol
Exact Mass481.12
IUPAC Name[(1S)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-(benzotriazol-1-ylmethyl)benzoate
SMILESO=C(O[C@H](C(=O)c1ccc(Cl)cc1)c1ccccc1)c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C28H20ClN3O3/c29-23-16-14-20(15-17-23)26(33)27(21-6-2-1-3-7-21)35-28(34)22-12-10-19(11-13-22)18-32-25-9-5-4-8-24(25)30-31-32/h1-17,27H,18H2/t27-/m0/s1
InChIKeyUVCKEYVYKFPIKU-MHZLTWQESA-N
XLogP5.91
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.94
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-(benzotriazol-1-ylmethyl)benzoate?
The IUPAC name of [(1S)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-(benzotriazol-1-ylmethyl)benzoate (CID 126190169) is [(1S)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-(benzotriazol-1-ylmethyl)benzoate.
What is the SMILES notation for [(1S)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-(benzotriazol-1-ylmethyl)benzoate?
The canonical SMILES for [(1S)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-(benzotriazol-1-ylmethyl)benzoate is O=C(O[C@H](C(=O)c1ccc(Cl)cc1)c1ccccc1)c1ccc(Cn2nnc3ccccc32)cc1.
What is the InChIKey of [(1S)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-(benzotriazol-1-ylmethyl)benzoate?
The InChIKey is UVCKEYVYKFPIKU-MHZLTWQESA-N. The full InChI is InChI=1S/C28H20ClN3O3/c29-23-16-14-20(15-17-23)26(33)27(21-6-2-1-3-7-21)35-28(34)22-12-10-19(11-13-22)18-32-25-9-5-4-8-24(25)30-31-32/h1-17,27H,18H2/t27-/m0/s1.
What are the key properties of [(1S)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-(benzotriazol-1-ylmethyl)benzoate?
[(1S)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-(benzotriazol-1-ylmethyl)benzoate has a molecular weight of 481.94 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-chlorophenyl)-2-oxo-1-phenylethyl] 4-(benzotriazol-1-ylmethyl)benzoate is sourced from PubChem (CID 126190169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).