dimethyl 4-phenylselenophene-2,3-dicarboxylate

C14H12O4Se — CID 12865301

IUPACdimethyl 4-phenylselenophene-2,3-dicarboxylate
SMILESCOC(=O)c1[se]cc(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C14H12O4Se/c1-17-13(15)11-10(9-6-4-3-5-7-9)8-19-12(11)14(16)18-2/h3-8H,1-2H3
InChIKeyFPGKCJSXQACZKH-UHFFFAOYSA-N
MW323.21 g/mol
LogP1.98
Rot. Bonds3

About dimethyl 4-phenylselenophene-2,3-dicarboxylate

dimethyl 4-phenylselenophene-2,3-dicarboxylate (PubChem CID 12865301) has the molecular formula C14H12O4Se and a molecular weight of 323.21 g/mol. Its IUPAC name is dimethyl 4-phenylselenophene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-phenylselenophene-2,3-dicarboxylate
PubChem CID12865301
Molecular FormulaC14H12O4Se
Molecular Weight323.21 g/mol
Exact Mass323.99
IUPAC Namedimethyl 4-phenylselenophene-2,3-dicarboxylate
SMILESCOC(=O)c1[se]cc(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C14H12O4Se/c1-17-13(15)11-10(9-6-4-3-5-7-9)8-19-12(11)14(16)18-2/h3-8H,1-2H3
InChIKeyFPGKCJSXQACZKH-UHFFFAOYSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 51.98
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

methyl 2,4-diphenylthiophene-3-carboxylate
CID 12733358
methyl 2,6-dimethyl-3-phenylbenzoate
CID 13216678
methyl 2,6-dimethoxy-3-phenylbenzoate
CID 142664398
methyl 2-bromo-6-phenylbenzoate
CID 13352656
methyl 2-methyl-4-phenylthiophene-3-carboxylate
CID 162514563
dimethyl 3-amino-4,5-diphenylbenzene-1,2-dicarboxylate
CID 11581299
methyl 2,6-dimethyl-4-phenylbenzoate
CID 10376998
methyl 2-bromo-4-phenylpyridine-3-carboxylate
CID 54459552
methyl 2-oxo-4,6-diphenylpyran-3-carboxylate
CID 138984792
dimethyl 6-methyl-4-phenylpyridine-2,3-dicarboxylate
CID 102083837
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
methyl 4-(hydroxymethyl)-2,5-diphenyl-1H-pyrrole-3-carboxylate
CID 132543458

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-phenylselenophene-2,3-dicarboxylate?
The IUPAC name of dimethyl 4-phenylselenophene-2,3-dicarboxylate (CID 12865301) is dimethyl 4-phenylselenophene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-phenylselenophene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4-phenylselenophene-2,3-dicarboxylate is COC(=O)c1[se]cc(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 4-phenylselenophene-2,3-dicarboxylate?
The InChIKey is FPGKCJSXQACZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4Se/c1-17-13(15)11-10(9-6-4-3-5-7-9)8-19-12(11)14(16)18-2/h3-8H,1-2H3.
What are the key properties of dimethyl 4-phenylselenophene-2,3-dicarboxylate?
dimethyl 4-phenylselenophene-2,3-dicarboxylate has a molecular weight of 323.21 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-phenylselenophene-2,3-dicarboxylate is sourced from PubChem (CID 12865301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).