2-(1-diazo-2-oxo-2-phenylethyl)-6-(4-propylphenyl)pyran-4-one

C22H18N2O3 — CID 164686476

IUPAC2-(1-diazo-2-oxo-2-phenylethyl)-6-(4-propylphenyl)pyran-4-one
SMILESCCCc1ccc(-c2cc(=O)cc(C(=[N+]=[N-])C(=O)c3ccccc3)o2)cc1
InChIInChI=1S/C22H18N2O3/c1-2-6-15-9-11-16(12-10-15)19-13-18(25)14-20(27-19)21(24-23)22(26)17-7-4-3-5-8-17/h3-5,7-14H,2,6H2,1H3
InChIKeyAIORFLXZKOFPKH-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.16
Rot. Bonds6

About 2-(1-diazo-2-oxo-2-phenylethyl)-6-(4-propylphenyl)pyran-4-one

2-(1-diazo-2-oxo-2-phenylethyl)-6-(4-propylphenyl)pyran-4-one (PubChem CID 164686476) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-(1-diazo-2-oxo-2-phenylethyl)-6-(4-propylphenyl)pyran-4-one.

Molecular Properties

Compound Name2-(1-diazo-2-oxo-2-phenylethyl)-6-(4-propylphenyl)pyran-4-one
PubChem CID164686476
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name2-(1-diazo-2-oxo-2-phenylethyl)-6-(4-propylphenyl)pyran-4-one
SMILESCCCc1ccc(-c2cc(=O)cc(C(=[N+]=[N-])C(=O)c3ccccc3)o2)cc1
InChIInChI=1S/C22H18N2O3/c1-2-6-15-9-11-16(12-10-15)19-13-18(25)14-20(27-19)21(24-23)22(26)17-7-4-3-5-8-17/h3-5,7-14H,2,6H2,1H3
InChIKeyAIORFLXZKOFPKH-UHFFFAOYSA-N
XLogP4.16
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-diazo-2-oxo-2-phenylethyl)-6-(4-propylphenyl)pyran-4-one?
The IUPAC name of 2-(1-diazo-2-oxo-2-phenylethyl)-6-(4-propylphenyl)pyran-4-one (CID 164686476) is 2-(1-diazo-2-oxo-2-phenylethyl)-6-(4-propylphenyl)pyran-4-one.
What is the SMILES notation for 2-(1-diazo-2-oxo-2-phenylethyl)-6-(4-propylphenyl)pyran-4-one?
The canonical SMILES for 2-(1-diazo-2-oxo-2-phenylethyl)-6-(4-propylphenyl)pyran-4-one is CCCc1ccc(-c2cc(=O)cc(C(=[N+]=[N-])C(=O)c3ccccc3)o2)cc1.
What is the InChIKey of 2-(1-diazo-2-oxo-2-phenylethyl)-6-(4-propylphenyl)pyran-4-one?
The InChIKey is AIORFLXZKOFPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-2-6-15-9-11-16(12-10-15)19-13-18(25)14-20(27-19)21(24-23)22(26)17-7-4-3-5-8-17/h3-5,7-14H,2,6H2,1H3.
What are the key properties of 2-(1-diazo-2-oxo-2-phenylethyl)-6-(4-propylphenyl)pyran-4-one?
2-(1-diazo-2-oxo-2-phenylethyl)-6-(4-propylphenyl)pyran-4-one has a molecular weight of 358.40 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-diazo-2-oxo-2-phenylethyl)-6-(4-propylphenyl)pyran-4-one is sourced from PubChem (CID 164686476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).