ethyl 4-(4-bromophenyl)selanyl-2-nitro-4-phenylbutanoate

C18H18BrNO4Se — CID 132967150

IUPACethyl 4-(4-bromophenyl)selanyl-2-nitro-4-phenylbutanoate
SMILESCCOC(=O)C(CC([Se]c1ccc(Br)cc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C18H18BrNO4Se/c1-2-24-18(21)16(20(22)23)12-17(13-6-4-3-5-7-13)25-15-10-8-14(19)9-11-15/h3-11,16-17H,2,12H2,1H3
InChIKeySSCLNXAIEVEAKN-UHFFFAOYSA-N
MW471.21 g/mol
LogP3.12
Rot. Bonds8

About ethyl 4-(4-bromophenyl)selanyl-2-nitro-4-phenylbutanoate

ethyl 4-(4-bromophenyl)selanyl-2-nitro-4-phenylbutanoate (PubChem CID 132967150) has the molecular formula C18H18BrNO4Se and a molecular weight of 471.21 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)selanyl-2-nitro-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)selanyl-2-nitro-4-phenylbutanoate
PubChem CID132967150
Molecular FormulaC18H18BrNO4Se
Molecular Weight471.21 g/mol
Exact Mass470.96
IUPAC Nameethyl 4-(4-bromophenyl)selanyl-2-nitro-4-phenylbutanoate
SMILESCCOC(=O)C(CC([Se]c1ccc(Br)cc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C18H18BrNO4Se/c1-2-24-18(21)16(20(22)23)12-17(13-6-4-3-5-7-13)25-15-10-8-14(19)9-11-15/h3-11,16-17H,2,12H2,1H3
InChIKeySSCLNXAIEVEAKN-UHFFFAOYSA-N
XLogP3.12
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.21
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)selanyl-2-nitro-4-phenylbutanoate?
The IUPAC name of ethyl 4-(4-bromophenyl)selanyl-2-nitro-4-phenylbutanoate (CID 132967150) is ethyl 4-(4-bromophenyl)selanyl-2-nitro-4-phenylbutanoate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)selanyl-2-nitro-4-phenylbutanoate?
The canonical SMILES for ethyl 4-(4-bromophenyl)selanyl-2-nitro-4-phenylbutanoate is CCOC(=O)C(CC([Se]c1ccc(Br)cc1)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of ethyl 4-(4-bromophenyl)selanyl-2-nitro-4-phenylbutanoate?
The InChIKey is SSCLNXAIEVEAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4Se/c1-2-24-18(21)16(20(22)23)12-17(13-6-4-3-5-7-13)25-15-10-8-14(19)9-11-15/h3-11,16-17H,2,12H2,1H3.
What are the key properties of ethyl 4-(4-bromophenyl)selanyl-2-nitro-4-phenylbutanoate?
ethyl 4-(4-bromophenyl)selanyl-2-nitro-4-phenylbutanoate has a molecular weight of 471.21 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)selanyl-2-nitro-4-phenylbutanoate is sourced from PubChem (CID 132967150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).