ethyl 5-bromo-2-(4-bromo-2-ethoxycarbonylphenyl)tellanylbenzoate

C18H16Br2O4Te — CID 155560447

IUPACethyl 5-bromo-2-(4-bromo-2-ethoxycarbonylphenyl)tellanylbenzoate
SMILESCCOC(=O)c1cc(Br)ccc1[Te]c1ccc(Br)cc1C(=O)OCC
InChIInChI=1S/C18H16Br2O4Te/c1-3-23-17(21)13-9-11(19)5-7-15(13)25-16-8-6-12(20)10-14(16)18(22)24-4-2/h5-10H,3-4H2,1-2H3
InChIKeyQCOLLUFAEDWRAT-UHFFFAOYSA-N
MW583.73 g/mol
LogP3.22
Rot. Bonds6

About ethyl 5-bromo-2-(4-bromo-2-ethoxycarbonylphenyl)tellanylbenzoate

ethyl 5-bromo-2-(4-bromo-2-ethoxycarbonylphenyl)tellanylbenzoate (PubChem CID 155560447) has the molecular formula C18H16Br2O4Te and a molecular weight of 583.73 g/mol. Its IUPAC name is ethyl 5-bromo-2-(4-bromo-2-ethoxycarbonylphenyl)tellanylbenzoate.

Molecular Properties

Compound Nameethyl 5-bromo-2-(4-bromo-2-ethoxycarbonylphenyl)tellanylbenzoate
PubChem CID155560447
Molecular FormulaC18H16Br2O4Te
Molecular Weight583.73 g/mol
Exact Mass583.85
IUPAC Nameethyl 5-bromo-2-(4-bromo-2-ethoxycarbonylphenyl)tellanylbenzoate
SMILESCCOC(=O)c1cc(Br)ccc1[Te]c1ccc(Br)cc1C(=O)OCC
InChIInChI=1S/C18H16Br2O4Te/c1-3-23-17(21)13-9-11(19)5-7-15(13)25-16-8-6-12(20)10-14(16)18(22)24-4-2/h5-10H,3-4H2,1-2H3
InChIKeyQCOLLUFAEDWRAT-UHFFFAOYSA-N
XLogP3.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.73
LogP ≤ 53.22
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

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CID 8437
Cinnamyl benzoate
CID 5705112
Neopentyl glycol dibenzoate
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Triethylene glycol dibenzoate
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3-Phenylpropyl benzoate
CID 346273
Tetramethylene dibenzoate
CID 29511
Methyl 4-bromobenzoate
CID 12081
3,3'-Oxybis-1-propanol dibenzoate
CID 66752
Methyl 2-bromobenzoate
CID 11894
Methyl 3-bromobenzoate
CID 12070
1,3-Propanediol, 1,3-dibenzoate
CID 17143
3-Phenylprop-2-en-1-yl benzoate
CID 316771

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-(4-bromo-2-ethoxycarbonylphenyl)tellanylbenzoate?
The IUPAC name of ethyl 5-bromo-2-(4-bromo-2-ethoxycarbonylphenyl)tellanylbenzoate (CID 155560447) is ethyl 5-bromo-2-(4-bromo-2-ethoxycarbonylphenyl)tellanylbenzoate.
What is the SMILES notation for ethyl 5-bromo-2-(4-bromo-2-ethoxycarbonylphenyl)tellanylbenzoate?
The canonical SMILES for ethyl 5-bromo-2-(4-bromo-2-ethoxycarbonylphenyl)tellanylbenzoate is CCOC(=O)c1cc(Br)ccc1[Te]c1ccc(Br)cc1C(=O)OCC.
What is the InChIKey of ethyl 5-bromo-2-(4-bromo-2-ethoxycarbonylphenyl)tellanylbenzoate?
The InChIKey is QCOLLUFAEDWRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2O4Te/c1-3-23-17(21)13-9-11(19)5-7-15(13)25-16-8-6-12(20)10-14(16)18(22)24-4-2/h5-10H,3-4H2,1-2H3.
What are the key properties of ethyl 5-bromo-2-(4-bromo-2-ethoxycarbonylphenyl)tellanylbenzoate?
ethyl 5-bromo-2-(4-bromo-2-ethoxycarbonylphenyl)tellanylbenzoate has a molecular weight of 583.73 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-(4-bromo-2-ethoxycarbonylphenyl)tellanylbenzoate is sourced from PubChem (CID 155560447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).