ethyl 2-diazo-2-[4-oxo-6-[(E)-2-phenylethenyl]pyran-2-yl]acetate

C17H14N2O4 — CID 164686478

IUPACethyl 2-diazo-2-[4-oxo-6-[(E)-2-phenylethenyl]pyran-2-yl]acetate
SMILESCCOC(=O)C(=[N+]=[N-])c1cc(=O)cc(/C=C/c2ccccc2)o1
InChIInChI=1S/C17H14N2O4/c1-2-22-17(21)16(19-18)15-11-13(20)10-14(23-15)9-8-12-6-4-3-5-7-12/h3-11H,2H2,1H3/b9-8+
InChIKeyCZUHCTVORMIABE-CMDGGOBGSA-N
MW310.31 g/mol
LogP2.39
Rot. Bonds5

About ethyl 2-diazo-2-[4-oxo-6-[(E)-2-phenylethenyl]pyran-2-yl]acetate

ethyl 2-diazo-2-[4-oxo-6-[(E)-2-phenylethenyl]pyran-2-yl]acetate (PubChem CID 164686478) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is ethyl 2-diazo-2-[4-oxo-6-[(E)-2-phenylethenyl]pyran-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-diazo-2-[4-oxo-6-[(E)-2-phenylethenyl]pyran-2-yl]acetate
PubChem CID164686478
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Nameethyl 2-diazo-2-[4-oxo-6-[(E)-2-phenylethenyl]pyran-2-yl]acetate
SMILESCCOC(=O)C(=[N+]=[N-])c1cc(=O)cc(/C=C/c2ccccc2)o1
InChIInChI=1S/C17H14N2O4/c1-2-22-17(21)16(19-18)15-11-13(20)10-14(23-15)9-8-12-6-4-3-5-7-12/h3-11H,2H2,1H3/b9-8+
InChIKeyCZUHCTVORMIABE-CMDGGOBGSA-N
XLogP2.39
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 ethyl 2-diazo-2-[4-oxo-6-[(E)-2-phenylethenyl]pyran-2-yl]acetate?
The IUPAC name of ethyl 2-diazo-2-[4-oxo-6-[(E)-2-phenylethenyl]pyran-2-yl]acetate (CID 164686478) is ethyl 2-diazo-2-[4-oxo-6-[(E)-2-phenylethenyl]pyran-2-yl]acetate.
What is the SMILES notation for ethyl 2-diazo-2-[4-oxo-6-[(E)-2-phenylethenyl]pyran-2-yl]acetate?
The canonical SMILES for ethyl 2-diazo-2-[4-oxo-6-[(E)-2-phenylethenyl]pyran-2-yl]acetate is CCOC(=O)C(=[N+]=[N-])c1cc(=O)cc(/C=C/c2ccccc2)o1.
What is the InChIKey of ethyl 2-diazo-2-[4-oxo-6-[(E)-2-phenylethenyl]pyran-2-yl]acetate?
The InChIKey is CZUHCTVORMIABE-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-2-22-17(21)16(19-18)15-11-13(20)10-14(23-15)9-8-12-6-4-3-5-7-12/h3-11H,2H2,1H3/b9-8+.
What are the key properties of ethyl 2-diazo-2-[4-oxo-6-[(E)-2-phenylethenyl]pyran-2-yl]acetate?
ethyl 2-diazo-2-[4-oxo-6-[(E)-2-phenylethenyl]pyran-2-yl]acetate has a molecular weight of 310.31 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-2-[4-oxo-6-[(E)-2-phenylethenyl]pyran-2-yl]acetate is sourced from PubChem (CID 164686478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).