[(2R)-3-(benzotriazol-1-yl)-1-(4-bromophenyl)-1-oxopropan-2-yl] benzoate

C22H16BrN3O3 — CID 139075931

IUPAC[(2R)-3-(benzotriazol-1-yl)-1-(4-bromophenyl)-1-oxopropan-2-yl] benzoate
SMILESO=C(O[C@H](Cn1nnc2ccccc21)C(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C22H16BrN3O3/c23-17-12-10-15(11-13-17)21(27)20(29-22(28)16-6-2-1-3-7-16)14-26-19-9-5-4-8-18(19)24-25-26/h1-13,20H,14H2/t20-/m1/s1
InChIKeyOOSLGBIPCXRCBD-HXUWFJFHSA-N
MW450.29 g/mol
LogP4.30
Rot. Bonds6

About [(2R)-3-(benzotriazol-1-yl)-1-(4-bromophenyl)-1-oxopropan-2-yl] benzoate

[(2R)-3-(benzotriazol-1-yl)-1-(4-bromophenyl)-1-oxopropan-2-yl] benzoate (PubChem CID 139075931) has the molecular formula C22H16BrN3O3 and a molecular weight of 450.29 g/mol. Its IUPAC name is [(2R)-3-(benzotriazol-1-yl)-1-(4-bromophenyl)-1-oxopropan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R)-3-(benzotriazol-1-yl)-1-(4-bromophenyl)-1-oxopropan-2-yl] benzoate
PubChem CID139075931
Molecular FormulaC22H16BrN3O3
Molecular Weight450.29 g/mol
Exact Mass449.04
IUPAC Name[(2R)-3-(benzotriazol-1-yl)-1-(4-bromophenyl)-1-oxopropan-2-yl] benzoate
SMILESO=C(O[C@H](Cn1nnc2ccccc21)C(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C22H16BrN3O3/c23-17-12-10-15(11-13-17)21(27)20(29-22(28)16-6-2-1-3-7-16)14-26-19-9-5-4-8-18(19)24-25-26/h1-13,20H,14H2/t20-/m1/s1
InChIKeyOOSLGBIPCXRCBD-HXUWFJFHSA-N
XLogP4.30
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(benzotriazol-1-yl)-1-(4-bromophenyl)-1-oxopropan-2-yl] benzoate?
The IUPAC name of [(2R)-3-(benzotriazol-1-yl)-1-(4-bromophenyl)-1-oxopropan-2-yl] benzoate (CID 139075931) is [(2R)-3-(benzotriazol-1-yl)-1-(4-bromophenyl)-1-oxopropan-2-yl] benzoate.
What is the SMILES notation for [(2R)-3-(benzotriazol-1-yl)-1-(4-bromophenyl)-1-oxopropan-2-yl] benzoate?
The canonical SMILES for [(2R)-3-(benzotriazol-1-yl)-1-(4-bromophenyl)-1-oxopropan-2-yl] benzoate is O=C(O[C@H](Cn1nnc2ccccc21)C(=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of [(2R)-3-(benzotriazol-1-yl)-1-(4-bromophenyl)-1-oxopropan-2-yl] benzoate?
The InChIKey is OOSLGBIPCXRCBD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H16BrN3O3/c23-17-12-10-15(11-13-17)21(27)20(29-22(28)16-6-2-1-3-7-16)14-26-19-9-5-4-8-18(19)24-25-26/h1-13,20H,14H2/t20-/m1/s1.
What are the key properties of [(2R)-3-(benzotriazol-1-yl)-1-(4-bromophenyl)-1-oxopropan-2-yl] benzoate?
[(2R)-3-(benzotriazol-1-yl)-1-(4-bromophenyl)-1-oxopropan-2-yl] benzoate has a molecular weight of 450.29 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(benzotriazol-1-yl)-1-(4-bromophenyl)-1-oxopropan-2-yl] benzoate is sourced from PubChem (CID 139075931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).