ethyl 5-benzoyl-2-(pyrrolidin-1-yldiazenyl)benzoate

C20H21N3O3 — CID 134841115

IUPACethyl 5-benzoyl-2-(pyrrolidin-1-yldiazenyl)benzoate
SMILESCCOC(=O)c1cc(C(=O)c2ccccc2)ccc1/N=N/N1CCCC1
InChIInChI=1S/C20H21N3O3/c1-2-26-20(25)17-14-16(19(24)15-8-4-3-5-9-15)10-11-18(17)21-22-23-12-6-7-13-23/h3-5,8-11,14H,2,6-7,12-13H2,1H3/b22-21+
InChIKeyTTXDDUCNOHIAOD-QURGRASLSA-N
MW351.41 g/mol
LogP4.19
Rot. Bonds6

About ethyl 5-benzoyl-2-(pyrrolidin-1-yldiazenyl)benzoate

ethyl 5-benzoyl-2-(pyrrolidin-1-yldiazenyl)benzoate (PubChem CID 134841115) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is ethyl 5-benzoyl-2-(pyrrolidin-1-yldiazenyl)benzoate.

Molecular Properties

Compound Nameethyl 5-benzoyl-2-(pyrrolidin-1-yldiazenyl)benzoate
PubChem CID134841115
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Nameethyl 5-benzoyl-2-(pyrrolidin-1-yldiazenyl)benzoate
SMILESCCOC(=O)c1cc(C(=O)c2ccccc2)ccc1/N=N/N1CCCC1
InChIInChI=1S/C20H21N3O3/c1-2-26-20(25)17-14-16(19(24)15-8-4-3-5-9-15)10-11-18(17)21-22-23-12-6-7-13-23/h3-5,8-11,14H,2,6-7,12-13H2,1H3/b22-21+
InChIKeyTTXDDUCNOHIAOD-QURGRASLSA-N
XLogP4.19
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzoyl-2-(pyrrolidin-1-yldiazenyl)benzoate?
The IUPAC name of ethyl 5-benzoyl-2-(pyrrolidin-1-yldiazenyl)benzoate (CID 134841115) is ethyl 5-benzoyl-2-(pyrrolidin-1-yldiazenyl)benzoate.
What is the SMILES notation for ethyl 5-benzoyl-2-(pyrrolidin-1-yldiazenyl)benzoate?
The canonical SMILES for ethyl 5-benzoyl-2-(pyrrolidin-1-yldiazenyl)benzoate is CCOC(=O)c1cc(C(=O)c2ccccc2)ccc1/N=N/N1CCCC1.
What is the InChIKey of ethyl 5-benzoyl-2-(pyrrolidin-1-yldiazenyl)benzoate?
The InChIKey is TTXDDUCNOHIAOD-QURGRASLSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-2-26-20(25)17-14-16(19(24)15-8-4-3-5-9-15)10-11-18(17)21-22-23-12-6-7-13-23/h3-5,8-11,14H,2,6-7,12-13H2,1H3/b22-21+.
What are the key properties of ethyl 5-benzoyl-2-(pyrrolidin-1-yldiazenyl)benzoate?
ethyl 5-benzoyl-2-(pyrrolidin-1-yldiazenyl)benzoate has a molecular weight of 351.41 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzoyl-2-(pyrrolidin-1-yldiazenyl)benzoate is sourced from PubChem (CID 134841115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).