[(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] 2-chlorobenzoate

C22H15ClFN3O3 — CID 139072465

IUPAC[(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] 2-chlorobenzoate
SMILESO=C(O[C@H](Cn1nnc2ccccc21)C(=O)c1ccccc1F)c1ccccc1Cl
InChIInChI=1S/C22H15ClFN3O3/c23-16-9-3-1-7-14(16)22(29)30-20(21(28)15-8-2-4-10-17(15)24)13-27-19-12-6-5-11-18(19)25-26-27/h1-12,20H,13H2/t20-/m1/s1
InChIKeyOHZNPAGPEJLTLV-HXUWFJFHSA-N
MW423.83 g/mol
LogP4.33
Rot. Bonds6

About [(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] 2-chlorobenzoate

[(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] 2-chlorobenzoate (PubChem CID 139072465) has the molecular formula C22H15ClFN3O3 and a molecular weight of 423.83 g/mol. Its IUPAC name is [(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] 2-chlorobenzoate
PubChem CID139072465
Molecular FormulaC22H15ClFN3O3
Molecular Weight423.83 g/mol
Exact Mass423.08
IUPAC Name[(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] 2-chlorobenzoate
SMILESO=C(O[C@H](Cn1nnc2ccccc21)C(=O)c1ccccc1F)c1ccccc1Cl
InChIInChI=1S/C22H15ClFN3O3/c23-16-9-3-1-7-14(16)22(29)30-20(21(28)15-8-2-4-10-17(15)24)13-27-19-12-6-5-11-18(19)25-26-27/h1-12,20H,13H2/t20-/m1/s1
InChIKeyOHZNPAGPEJLTLV-HXUWFJFHSA-N
XLogP4.33
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.83
LogP ≤ 54.33
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-(2-fluorophenyl)-1-oxopropan-2-yl] 2-chlorobenzoate?
The IUPAC name of [(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] 2-chlorobenzoate (CID 139072465) is [(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] 2-chlorobenzoate.
What is the SMILES notation for [(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] 2-chlorobenzoate?
The canonical SMILES for [(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] 2-chlorobenzoate is O=C(O[C@H](Cn1nnc2ccccc21)C(=O)c1ccccc1F)c1ccccc1Cl.
What is the InChIKey of [(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] 2-chlorobenzoate?
The InChIKey is OHZNPAGPEJLTLV-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H15ClFN3O3/c23-16-9-3-1-7-14(16)22(29)30-20(21(28)15-8-2-4-10-17(15)24)13-27-19-12-6-5-11-18(19)25-26-27/h1-12,20H,13H2/t20-/m1/s1.
What are the key properties of [(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] 2-chlorobenzoate?
[(2R)-3-(benzotriazol-1-yl)-1-(2-fluorophenyl)-1-oxopropan-2-yl] 2-chlorobenzoate has a molecular weight of 423.83 g/mol, XLogP of 4.33, 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-(2-fluorophenyl)-1-oxopropan-2-yl] 2-chlorobenzoate is sourced from PubChem (CID 139072465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).