4-(benzotriazol-1-yl)-6-chloro-1,3-diphenylhex-5-en-1-one

C24H20ClN3O — CID 3343687

IUPAC4-(benzotriazol-1-yl)-6-chloro-1,3-diphenylhex-5-en-1-one
SMILESO=C(CC(c1ccccc1)C(C=CCl)n1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C24H20ClN3O/c25-16-15-22(28-23-14-8-7-13-21(23)26-27-28)20(18-9-3-1-4-10-18)17-24(29)19-11-5-2-6-12-19/h1-16,20,22H,17H2
InChIKeyOGXDUPSXECGRPZ-UHFFFAOYSA-N
MW401.90 g/mol
LogP5.78
Rot. Bonds7

About 4-(benzotriazol-1-yl)-6-chloro-1,3-diphenylhex-5-en-1-one

4-(benzotriazol-1-yl)-6-chloro-1,3-diphenylhex-5-en-1-one (PubChem CID 3343687) has the molecular formula C24H20ClN3O and a molecular weight of 401.90 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-6-chloro-1,3-diphenylhex-5-en-1-one.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-6-chloro-1,3-diphenylhex-5-en-1-one
PubChem CID3343687
Molecular FormulaC24H20ClN3O
Molecular Weight401.90 g/mol
Exact Mass401.13
IUPAC Name4-(benzotriazol-1-yl)-6-chloro-1,3-diphenylhex-5-en-1-one
SMILESO=C(CC(c1ccccc1)C(C=CCl)n1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C24H20ClN3O/c25-16-15-22(28-23-14-8-7-13-21(23)26-27-28)20(18-9-3-1-4-10-18)17-24(29)19-11-5-2-6-12-19/h1-16,20,22H,17H2
InChIKeyOGXDUPSXECGRPZ-UHFFFAOYSA-N
XLogP5.78
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.90
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(benzotriazol-1-yl)-1-phenylbutan-1-one
CID 139190791
(E)-3-(benzotriazol-1-yl)-1,5-diphenylpent-4-en-1-one
CID 53391597
1-(benzotriazol-1-yl)propyl benzoate
CID 3780036
5-(benzotriazol-1-yl)-1-hydroxy-1-phenylhex-1-en-3-one
CID 3812002
2-[2-[benzotriazol-1-yl(phenyl)methyl]-1-benzothiophen-3-yl]-1-phenylethanone
CID 5211099
N-[2-benzamido-1,2-bis(benzotriazol-1-yl)ethyl]benzamide
CID 3504481
1-(1,2-diphenylethyl)benzotriazole
CID 3713183
2-bromo-1,3,5-triphenylpentane-1,5-dione
CID 13250146
(3S,4R)-1,3,4-triphenylpentan-1-one
CID 101039537
N-[(R)-benzotriazol-1-yl(phenyl)methyl]acetamide
CID 785376
(Z,4S,5S)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile
CID 101229632
N-[1-(benzotriazol-1-yl)ethyl]benzamide
CID 5121940

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)-6-chloro-1,3-diphenylhex-5-en-1-one?
The IUPAC name of 4-(benzotriazol-1-yl)-6-chloro-1,3-diphenylhex-5-en-1-one (CID 3343687) is 4-(benzotriazol-1-yl)-6-chloro-1,3-diphenylhex-5-en-1-one.
What is the SMILES notation for 4-(benzotriazol-1-yl)-6-chloro-1,3-diphenylhex-5-en-1-one?
The canonical SMILES for 4-(benzotriazol-1-yl)-6-chloro-1,3-diphenylhex-5-en-1-one is O=C(CC(c1ccccc1)C(C=CCl)n1nnc2ccccc21)c1ccccc1.
What is the InChIKey of 4-(benzotriazol-1-yl)-6-chloro-1,3-diphenylhex-5-en-1-one?
The InChIKey is OGXDUPSXECGRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O/c25-16-15-22(28-23-14-8-7-13-21(23)26-27-28)20(18-9-3-1-4-10-18)17-24(29)19-11-5-2-6-12-19/h1-16,20,22H,17H2.
What are the key properties of 4-(benzotriazol-1-yl)-6-chloro-1,3-diphenylhex-5-en-1-one?
4-(benzotriazol-1-yl)-6-chloro-1,3-diphenylhex-5-en-1-one has a molecular weight of 401.90 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)-6-chloro-1,3-diphenylhex-5-en-1-one is sourced from PubChem (CID 3343687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).