1-(3-but-3-ynyldiazirin-3-yl)-5-(4-phenylphenyl)pentan-3-one

C22H22N2O — CID 161409109

IUPAC1-(3-but-3-ynyldiazirin-3-yl)-5-(4-phenylphenyl)pentan-3-one
SMILESC#CCCC1(CCC(=O)CCc2ccc(-c3ccccc3)cc2)N=N1
InChIInChI=1S/C22H22N2O/c1-2-3-16-22(23-24-22)17-15-21(25)14-11-18-9-12-20(13-10-18)19-7-5-4-6-8-19/h1,4-10,12-13H,3,11,14-17H2
InChIKeyVVFTXJCFVAYLRT-UHFFFAOYSA-N
MW330.43 g/mol
LogP5.21
Rot. Bonds9

About 1-(3-but-3-ynyldiazirin-3-yl)-5-(4-phenylphenyl)pentan-3-one

1-(3-but-3-ynyldiazirin-3-yl)-5-(4-phenylphenyl)pentan-3-one (PubChem CID 161409109) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-(3-but-3-ynyldiazirin-3-yl)-5-(4-phenylphenyl)pentan-3-one.

Molecular Properties

Compound Name1-(3-but-3-ynyldiazirin-3-yl)-5-(4-phenylphenyl)pentan-3-one
PubChem CID161409109
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC Name1-(3-but-3-ynyldiazirin-3-yl)-5-(4-phenylphenyl)pentan-3-one
SMILESC#CCCC1(CCC(=O)CCc2ccc(-c3ccccc3)cc2)N=N1
InChIInChI=1S/C22H22N2O/c1-2-3-16-22(23-24-22)17-15-21(25)14-11-18-9-12-20(13-10-18)19-7-5-4-6-8-19/h1,4-10,12-13H,3,11,14-17H2
InChIKeyVVFTXJCFVAYLRT-UHFFFAOYSA-N
XLogP5.21
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(4-methoxyphenyl)butanoic acid
CID 166430433
1-(4-phenylphenyl)pentan-3-one
CID 58444061
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide
CID 154773438
1-phenyloct-7-yn-4-one
CID 105100787
1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
CID 135258387
3-(3-but-3-ynyldiazirin-3-yl)-1-[1-(2-phenylethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
CID 166417935
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(4,5-diphenyl-1,3-oxazol-2-yl)propanamide
CID 170459443
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-phenylmethoxyethyl)cyclopropyl]propanamide
CID 166417931
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one
CID 162696946
N-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 166417884
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide
CID 166417934

Frequently Asked Questions

What is the IUPAC name of 1-(3-but-3-ynyldiazirin-3-yl)-5-(4-phenylphenyl)pentan-3-one?
The IUPAC name of 1-(3-but-3-ynyldiazirin-3-yl)-5-(4-phenylphenyl)pentan-3-one (CID 161409109) is 1-(3-but-3-ynyldiazirin-3-yl)-5-(4-phenylphenyl)pentan-3-one.
What is the SMILES notation for 1-(3-but-3-ynyldiazirin-3-yl)-5-(4-phenylphenyl)pentan-3-one?
The canonical SMILES for 1-(3-but-3-ynyldiazirin-3-yl)-5-(4-phenylphenyl)pentan-3-one is C#CCCC1(CCC(=O)CCc2ccc(-c3ccccc3)cc2)N=N1.
What is the InChIKey of 1-(3-but-3-ynyldiazirin-3-yl)-5-(4-phenylphenyl)pentan-3-one?
The InChIKey is VVFTXJCFVAYLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O/c1-2-3-16-22(23-24-22)17-15-21(25)14-11-18-9-12-20(13-10-18)19-7-5-4-6-8-19/h1,4-10,12-13H,3,11,14-17H2.
What are the key properties of 1-(3-but-3-ynyldiazirin-3-yl)-5-(4-phenylphenyl)pentan-3-one?
1-(3-but-3-ynyldiazirin-3-yl)-5-(4-phenylphenyl)pentan-3-one has a molecular weight of 330.43 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-but-3-ynyldiazirin-3-yl)-5-(4-phenylphenyl)pentan-3-one is sourced from PubChem (CID 161409109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).