(5R,6R)-6-(benzotriazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one

C24H19N3O — CID 1246699

IUPAC(5R,6R)-6-(benzotriazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one
SMILESO=C1C=C(c2ccccc2)C[C@H](c2ccccc2)[C@H]1n1nnc2ccccc21
InChIInChI=1S/C24H19N3O/c28-23-16-19(17-9-3-1-4-10-17)15-20(18-11-5-2-6-12-18)24(23)27-22-14-8-7-13-21(22)25-26-27/h1-14,16,20,24H,15H2/t20-,24-/m1/s1
InChIKeyOWGJPVANSPEPTK-HYBUGGRVSA-N
MW365.44 g/mol
LogP4.81
Rot. Bonds3

About (5R,6R)-6-(benzotriazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one

(5R,6R)-6-(benzotriazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one (PubChem CID 1246699) has the molecular formula C24H19N3O and a molecular weight of 365.44 g/mol. Its IUPAC name is (5R,6R)-6-(benzotriazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R,6R)-6-(benzotriazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one
PubChem CID1246699
Molecular FormulaC24H19N3O
Molecular Weight365.44 g/mol
Exact Mass365.15
IUPAC Name(5R,6R)-6-(benzotriazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one
SMILESO=C1C=C(c2ccccc2)C[C@H](c2ccccc2)[C@H]1n1nnc2ccccc21
InChIInChI=1S/C24H19N3O/c28-23-16-19(17-9-3-1-4-10-17)15-20(18-11-5-2-6-12-18)24(23)27-22-14-8-7-13-21(22)25-26-27/h1-14,16,20,24H,15H2/t20-,24-/m1/s1
InChIKeyOWGJPVANSPEPTK-HYBUGGRVSA-N
XLogP4.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-(benzotriazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one?
The IUPAC name of (5R,6R)-6-(benzotriazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one (CID 1246699) is (5R,6R)-6-(benzotriazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one.
What is the SMILES notation for (5R,6R)-6-(benzotriazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one?
The canonical SMILES for (5R,6R)-6-(benzotriazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one is O=C1C=C(c2ccccc2)C[C@H](c2ccccc2)[C@H]1n1nnc2ccccc21.
What is the InChIKey of (5R,6R)-6-(benzotriazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one?
The InChIKey is OWGJPVANSPEPTK-HYBUGGRVSA-N. The full InChI is InChI=1S/C24H19N3O/c28-23-16-19(17-9-3-1-4-10-17)15-20(18-11-5-2-6-12-18)24(23)27-22-14-8-7-13-21(22)25-26-27/h1-14,16,20,24H,15H2/t20-,24-/m1/s1.
What are the key properties of (5R,6R)-6-(benzotriazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one?
(5R,6R)-6-(benzotriazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one has a molecular weight of 365.44 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-(benzotriazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one is sourced from PubChem (CID 1246699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).