(E)-4-azido-3-methyl-1-phenylbut-3-en-1-one

C22H22N6O2 — CID 139093754

IUPAC(E)-4-azido-3-methyl-1-phenylbut-3-en-1-one
SMILESC/C(=C\N=[N+]=[N-])CC(=O)c1ccccc1.C/C(=C\N=[N+]=[N-])CC(=O)c1ccccc1
InChIInChI=1S/2C11H11N3O/c2*1-9(8-13-14-12)7-11(15)10-5-3-2-4-6-10/h2*2-6,8H,7H2,1H3/b2*9-8+
InChIKeyKFCDPKLEXJDAKH-AFBQNKFHSA-N
MW402.46 g/mol
LogP6.95
Rot. Bonds8

About (E)-4-azido-3-methyl-1-phenylbut-3-en-1-one

(E)-4-azido-3-methyl-1-phenylbut-3-en-1-one (PubChem CID 139093754) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is (E)-4-azido-3-methyl-1-phenylbut-3-en-1-one.

Molecular Properties

Compound Name(E)-4-azido-3-methyl-1-phenylbut-3-en-1-one
PubChem CID139093754
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name(E)-4-azido-3-methyl-1-phenylbut-3-en-1-one
SMILESC/C(=C\N=[N+]=[N-])CC(=O)c1ccccc1.C/C(=C\N=[N+]=[N-])CC(=O)c1ccccc1
InChIInChI=1S/2C11H11N3O/c2*1-9(8-13-14-12)7-11(15)10-5-3-2-4-6-10/h2*2-6,8H,7H2,1H3/b2*9-8+
InChIKeyKFCDPKLEXJDAKH-AFBQNKFHSA-N
XLogP6.95
TPSA131.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-methyl-1-phenylpent-3-en-1-one
CID 101075943
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
2-azido-1-phenylethanone;ethane
CID 90958641
erbium;1-phenylbutane-1,3-dione
CID 175058632
4-methyl-1-phenylpent-4-ene-1,3-dione
CID 15683513
dimethyl-(4-oxo-4-phenylbutan-2-ylidene)azanium
CID 134924771
(3E)-3-methoxyimino-1-phenylbutan-1-one
CID 14615206
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
potassium 1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 56948149
6-azido-5-methoxy-1-phenylhexane-1,3-dione
CID 11207708

Frequently Asked Questions

What is the IUPAC name of (E)-4-azido-3-methyl-1-phenylbut-3-en-1-one?
The IUPAC name of (E)-4-azido-3-methyl-1-phenylbut-3-en-1-one (CID 139093754) is (E)-4-azido-3-methyl-1-phenylbut-3-en-1-one.
What is the SMILES notation for (E)-4-azido-3-methyl-1-phenylbut-3-en-1-one?
The canonical SMILES for (E)-4-azido-3-methyl-1-phenylbut-3-en-1-one is C/C(=C\N=[N+]=[N-])CC(=O)c1ccccc1.C/C(=C\N=[N+]=[N-])CC(=O)c1ccccc1.
What is the InChIKey of (E)-4-azido-3-methyl-1-phenylbut-3-en-1-one?
The InChIKey is KFCDPKLEXJDAKH-AFBQNKFHSA-N. The full InChI is InChI=1S/2C11H11N3O/c2*1-9(8-13-14-12)7-11(15)10-5-3-2-4-6-10/h2*2-6,8H,7H2,1H3/b2*9-8+.
What are the key properties of (E)-4-azido-3-methyl-1-phenylbut-3-en-1-one?
(E)-4-azido-3-methyl-1-phenylbut-3-en-1-one has a molecular weight of 402.46 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-azido-3-methyl-1-phenylbut-3-en-1-one is sourced from PubChem (CID 139093754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).