3-(4-azidophenyl)-1-(4-methylphenyl)prop-2-en-1-one

C16H13N3O — CID 54106936

IUPAC3-(4-azidophenyl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=Cc2ccc(N=[N+]=[N-])cc2)cc1
InChIInChI=1S/C16H13N3O/c1-12-2-7-14(8-3-12)16(20)11-6-13-4-9-15(10-5-13)18-19-17/h2-11H,1H3
InChIKeyNEJXICAUKREVML-UHFFFAOYSA-N
MW263.30 g/mol
LogP4.83
Rot. Bonds4

About 3-(4-azidophenyl)-1-(4-methylphenyl)prop-2-en-1-one

3-(4-azidophenyl)-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 54106936) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-(4-azidophenyl)-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-azidophenyl)-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID54106936
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name3-(4-azidophenyl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=Cc2ccc(N=[N+]=[N-])cc2)cc1
InChIInChI=1S/C16H13N3O/c1-12-2-7-14(8-3-12)16(20)11-6-13-4-9-15(10-5-13)18-19-17/h2-11H,1H3
InChIKeyNEJXICAUKREVML-UHFFFAOYSA-N
XLogP4.83
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(Z)-1,3-bis(4-azidophenyl)prop-2-en-1-one
CID 91521628
CID 158206097
CID 158206097
bis(bis(4-methylphenyl)diazene);bis((E)-1,3-bis(4-methylphenyl)prop-2-en-1-one)
CID 159108688
(E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium
CID 161393105
(4E)-5-(4-azidophenyl)-1-phenylpenta-2,4-dien-1-one
CID 174058318
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
methyl (E)-3-(4-azidophenyl)prop-2-enoate
CID 11009012
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
2-[(E)-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine
CID 134157104
3-[3-(4-azidophenyl)prop-2-enoyl]benzenesulfonic acid
CID 57283860
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976

Frequently Asked Questions

What is the IUPAC name of 3-(4-azidophenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-azidophenyl)-1-(4-methylphenyl)prop-2-en-1-one (CID 54106936) is 3-(4-azidophenyl)-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-azidophenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-azidophenyl)-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)C=Cc2ccc(N=[N+]=[N-])cc2)cc1.
What is the InChIKey of 3-(4-azidophenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is NEJXICAUKREVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c1-12-2-7-14(8-3-12)16(20)11-6-13-4-9-15(10-5-13)18-19-17/h2-11H,1H3.
What are the key properties of 3-(4-azidophenyl)-1-(4-methylphenyl)prop-2-en-1-one?
3-(4-azidophenyl)-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 263.30 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-azidophenyl)-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 54106936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).