ethyl 4-(3-methylphenyl)-2-nitro-4-phenylselanylbutanoate

C19H21NO4Se — CID 132967157

IUPACethyl 4-(3-methylphenyl)-2-nitro-4-phenylselanylbutanoate
SMILESCCOC(=O)C(CC([Se]c1ccccc1)c1cccc(C)c1)[N+](=O)[O-]
InChIInChI=1S/C19H21NO4Se/c1-3-24-19(21)17(20(22)23)13-18(15-9-7-8-14(2)12-15)25-16-10-5-4-6-11-16/h4-12,17-18H,3,13H2,1-2H3
InChIKeyVJJXPLLMPWFTQI-UHFFFAOYSA-N
MW406.34 g/mol
LogP2.66
Rot. Bonds8

About ethyl 4-(3-methylphenyl)-2-nitro-4-phenylselanylbutanoate

ethyl 4-(3-methylphenyl)-2-nitro-4-phenylselanylbutanoate (PubChem CID 132967157) has the molecular formula C19H21NO4Se and a molecular weight of 406.34 g/mol. Its IUPAC name is ethyl 4-(3-methylphenyl)-2-nitro-4-phenylselanylbutanoate.

Molecular Properties

Compound Nameethyl 4-(3-methylphenyl)-2-nitro-4-phenylselanylbutanoate
PubChem CID132967157
Molecular FormulaC19H21NO4Se
Molecular Weight406.34 g/mol
Exact Mass407.06
IUPAC Nameethyl 4-(3-methylphenyl)-2-nitro-4-phenylselanylbutanoate
SMILESCCOC(=O)C(CC([Se]c1ccccc1)c1cccc(C)c1)[N+](=O)[O-]
InChIInChI=1S/C19H21NO4Se/c1-3-24-19(21)17(20(22)23)13-18(15-9-7-8-14(2)12-15)25-16-10-5-4-6-11-16/h4-12,17-18H,3,13H2,1-2H3
InChIKeyVJJXPLLMPWFTQI-UHFFFAOYSA-N
XLogP2.66
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 52.66
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'}

Analyze ethyl 4-(3-methylphenyl)-2-nitro-4-phenylselanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methylphenyl)-2-nitro-4-phenylselanylbutanoate?
The IUPAC name of ethyl 4-(3-methylphenyl)-2-nitro-4-phenylselanylbutanoate (CID 132967157) is ethyl 4-(3-methylphenyl)-2-nitro-4-phenylselanylbutanoate.
What is the SMILES notation for ethyl 4-(3-methylphenyl)-2-nitro-4-phenylselanylbutanoate?
The canonical SMILES for ethyl 4-(3-methylphenyl)-2-nitro-4-phenylselanylbutanoate is CCOC(=O)C(CC([Se]c1ccccc1)c1cccc(C)c1)[N+](=O)[O-].
What is the InChIKey of ethyl 4-(3-methylphenyl)-2-nitro-4-phenylselanylbutanoate?
The InChIKey is VJJXPLLMPWFTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4Se/c1-3-24-19(21)17(20(22)23)13-18(15-9-7-8-14(2)12-15)25-16-10-5-4-6-11-16/h4-12,17-18H,3,13H2,1-2H3.
What are the key properties of ethyl 4-(3-methylphenyl)-2-nitro-4-phenylselanylbutanoate?
ethyl 4-(3-methylphenyl)-2-nitro-4-phenylselanylbutanoate has a molecular weight of 406.34 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methylphenyl)-2-nitro-4-phenylselanylbutanoate is sourced from PubChem (CID 132967157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).