ethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]acetate

C17H15NO3Se — CID 3067573

IUPACethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIInChI=1S/C17H15NO3Se/c1-2-21-16(19)11-12-7-9-13(10-8-12)18-17(20)14-5-3-4-6-15(14)22-18/h3-10H,2,11H2,1H3
InChIKeyCAWNUDSMGPCJJA-UHFFFAOYSA-N
MW360.27 g/mol
LogP2.15
Rot. Bonds4

About ethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]acetate

ethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]acetate (PubChem CID 3067573) has the molecular formula C17H15NO3Se and a molecular weight of 360.27 g/mol. Its IUPAC name is ethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]acetate
PubChem CID3067573
Molecular FormulaC17H15NO3Se
Molecular Weight360.27 g/mol
Exact Mass361.02
IUPAC Nameethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIInChI=1S/C17H15NO3Se/c1-2-21-16(19)11-12-7-9-13(10-8-12)18-17(20)14-5-3-4-6-15(14)22-18/h3-10H,2,11H2,1H3
InChIKeyCAWNUDSMGPCJJA-UHFFFAOYSA-N
XLogP2.15
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Indoprofen
CID 3718
Ebselen
CID 3194
Indobufen
CID 107641
1,2-Benzisoselenazol-3(2H)-one, 2-(4-methylphenyl)-
CID 3067566
Ebselen Oxide
CID 368655
(S)-Indoprofen
CID 68700
(-)-Indoprofen
CID 93283
Carboxyebselen
CID 192654
Methyl 4-(3-oxo-1,2-benzoselenazol-2-yl)benzoate
CID 10496766
Ethyl {4-[(4-tert-butylbenzoyl)amino]phenyl}acetate
CID 894520
Fba-IN-1
CID 139213625
2-(4-Propan-2-ylphenyl)-1,2-benzoselenazol-3-one
CID 162660263

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]acetate (CID 3067573) is ethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]acetate is CCOC(=O)Cc1ccc(-n2[se]c3ccccc3c2=O)cc1.
What is the InChIKey of ethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]acetate?
The InChIKey is CAWNUDSMGPCJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3Se/c1-2-21-16(19)11-12-7-9-13(10-8-12)18-17(20)14-5-3-4-6-15(14)22-18/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]acetate?
ethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]acetate has a molecular weight of 360.27 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]acetate is sourced from PubChem (CID 3067573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).