3-(4-azidophenyl)-6-(4-ethoxyphenyl)-4-phenylpyran-2-one

C25H19N3O3 — CID 11475351

IUPAC3-(4-azidophenyl)-6-(4-ethoxyphenyl)-4-phenylpyran-2-one
SMILESCCOc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(N=[N+]=[N-])cc3)c(=O)o2)cc1
InChIInChI=1S/C25H19N3O3/c1-2-30-21-14-10-18(11-15-21)23-16-22(17-6-4-3-5-7-17)24(25(29)31-23)19-8-12-20(13-9-19)27-28-26/h3-16H,2H2,1H3
InChIKeyWYBPCMDGHZAMDV-UHFFFAOYSA-N
MW409.45 g/mol
LogP6.98
Rot. Bonds6

About 3-(4-azidophenyl)-6-(4-ethoxyphenyl)-4-phenylpyran-2-one

3-(4-azidophenyl)-6-(4-ethoxyphenyl)-4-phenylpyran-2-one (PubChem CID 11475351) has the molecular formula C25H19N3O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 3-(4-azidophenyl)-6-(4-ethoxyphenyl)-4-phenylpyran-2-one.

Molecular Properties

Compound Name3-(4-azidophenyl)-6-(4-ethoxyphenyl)-4-phenylpyran-2-one
PubChem CID11475351
Molecular FormulaC25H19N3O3
Molecular Weight409.45 g/mol
Exact Mass409.14
IUPAC Name3-(4-azidophenyl)-6-(4-ethoxyphenyl)-4-phenylpyran-2-one
SMILESCCOc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(N=[N+]=[N-])cc3)c(=O)o2)cc1
InChIInChI=1S/C25H19N3O3/c1-2-30-21-14-10-18(11-15-21)23-16-22(17-6-4-3-5-7-17)24(25(29)31-23)19-8-12-20(13-9-19)27-28-26/h3-16H,2H2,1H3
InChIKeyWYBPCMDGHZAMDV-UHFFFAOYSA-N
XLogP6.98
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 56.98
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-azidophenyl)-6-(4-ethoxyphenyl)-4-phenylpyran-2-one?
The IUPAC name of 3-(4-azidophenyl)-6-(4-ethoxyphenyl)-4-phenylpyran-2-one (CID 11475351) is 3-(4-azidophenyl)-6-(4-ethoxyphenyl)-4-phenylpyran-2-one.
What is the SMILES notation for 3-(4-azidophenyl)-6-(4-ethoxyphenyl)-4-phenylpyran-2-one?
The canonical SMILES for 3-(4-azidophenyl)-6-(4-ethoxyphenyl)-4-phenylpyran-2-one is CCOc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(N=[N+]=[N-])cc3)c(=O)o2)cc1.
What is the InChIKey of 3-(4-azidophenyl)-6-(4-ethoxyphenyl)-4-phenylpyran-2-one?
The InChIKey is WYBPCMDGHZAMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3/c1-2-30-21-14-10-18(11-15-21)23-16-22(17-6-4-3-5-7-17)24(25(29)31-23)19-8-12-20(13-9-19)27-28-26/h3-16H,2H2,1H3.
What are the key properties of 3-(4-azidophenyl)-6-(4-ethoxyphenyl)-4-phenylpyran-2-one?
3-(4-azidophenyl)-6-(4-ethoxyphenyl)-4-phenylpyran-2-one has a molecular weight of 409.45 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-azidophenyl)-6-(4-ethoxyphenyl)-4-phenylpyran-2-one is sourced from PubChem (CID 11475351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).