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

C18H17NO3Se — CID 3067571

IUPACethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIInChI=1S/C18H17NO3Se/c1-3-22-18(21)12(2)13-8-10-14(11-9-13)19-17(20)15-6-4-5-7-16(15)23-19/h4-12H,3H2,1-2H3
InChIKeyZISXFLNTLWRHHF-UHFFFAOYSA-N
MW374.30 g/mol
LogP2.71
Rot. Bonds4

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

ethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]propanoate (PubChem CID 3067571) has the molecular formula C18H17NO3Se and a molecular weight of 374.30 g/mol. Its IUPAC name is ethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]propanoate
PubChem CID3067571
Molecular FormulaC18H17NO3Se
Molecular Weight374.30 g/mol
Exact Mass375.04
IUPAC Nameethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIInChI=1S/C18H17NO3Se/c1-3-22-18(21)12(2)13-8-10-14(11-9-13)19-17(20)15-6-4-5-7-16(15)23-19/h4-12H,3H2,1-2H3
InChIKeyZISXFLNTLWRHHF-UHFFFAOYSA-N
XLogP2.71
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]propanoate?
The IUPAC name of ethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]propanoate (CID 3067571) is ethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]propanoate?
The canonical SMILES for ethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]propanoate is CCOC(=O)C(C)c1ccc(-n2[se]c3ccccc3c2=O)cc1.
What is the InChIKey of ethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]propanoate?
The InChIKey is ZISXFLNTLWRHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3Se/c1-3-22-18(21)12(2)13-8-10-14(11-9-13)19-17(20)15-6-4-5-7-16(15)23-19/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]propanoate?
ethyl 2-[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]propanoate has a molecular weight of 374.30 g/mol, XLogP of 2.71, 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]propanoate is sourced from PubChem (CID 3067571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).