ethyl 2-diazo-2-(2,3-diphenyl-1H-isoquinolin-1-yl)acetate

C25H21N3O2 — CID 122208031

IUPACethyl 2-diazo-2-(2,3-diphenyl-1H-isoquinolin-1-yl)acetate
SMILESCCOC(=O)C(=[N+]=[N-])C1c2ccccc2C=C(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C25H21N3O2/c1-2-30-25(29)23(27-26)24-21-16-10-9-13-19(21)17-22(18-11-5-3-6-12-18)28(24)20-14-7-4-8-15-20/h3-17,24H,2H2,1H3
InChIKeyXEVVSXOXHDIQGH-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.98
Rot. Bonds5

About ethyl 2-diazo-2-(2,3-diphenyl-1H-isoquinolin-1-yl)acetate

ethyl 2-diazo-2-(2,3-diphenyl-1H-isoquinolin-1-yl)acetate (PubChem CID 122208031) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 2-diazo-2-(2,3-diphenyl-1H-isoquinolin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-diazo-2-(2,3-diphenyl-1H-isoquinolin-1-yl)acetate
PubChem CID122208031
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Nameethyl 2-diazo-2-(2,3-diphenyl-1H-isoquinolin-1-yl)acetate
SMILESCCOC(=O)C(=[N+]=[N-])C1c2ccccc2C=C(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C25H21N3O2/c1-2-30-25(29)23(27-26)24-21-16-10-9-13-19(21)17-22(18-11-5-3-6-12-18)28(24)20-14-7-4-8-15-20/h3-17,24H,2H2,1H3
InChIKeyXEVVSXOXHDIQGH-UHFFFAOYSA-N
XLogP4.98
TPSA65.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-2-(2,3-diphenyl-1H-isoquinolin-1-yl)acetate?
The IUPAC name of ethyl 2-diazo-2-(2,3-diphenyl-1H-isoquinolin-1-yl)acetate (CID 122208031) is ethyl 2-diazo-2-(2,3-diphenyl-1H-isoquinolin-1-yl)acetate.
What is the SMILES notation for ethyl 2-diazo-2-(2,3-diphenyl-1H-isoquinolin-1-yl)acetate?
The canonical SMILES for ethyl 2-diazo-2-(2,3-diphenyl-1H-isoquinolin-1-yl)acetate is CCOC(=O)C(=[N+]=[N-])C1c2ccccc2C=C(c2ccccc2)N1c1ccccc1.
What is the InChIKey of ethyl 2-diazo-2-(2,3-diphenyl-1H-isoquinolin-1-yl)acetate?
The InChIKey is XEVVSXOXHDIQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-2-30-25(29)23(27-26)24-21-16-10-9-13-19(21)17-22(18-11-5-3-6-12-18)28(24)20-14-7-4-8-15-20/h3-17,24H,2H2,1H3.
What are the key properties of ethyl 2-diazo-2-(2,3-diphenyl-1H-isoquinolin-1-yl)acetate?
ethyl 2-diazo-2-(2,3-diphenyl-1H-isoquinolin-1-yl)acetate has a molecular weight of 395.46 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-2-(2,3-diphenyl-1H-isoquinolin-1-yl)acetate is sourced from PubChem (CID 122208031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).