diethyl (E,7Z)-2-phenylselanyl-7-(phenylselanylmethylidene)oct-4-enedioate

C25H28O4Se2 — CID 10674221

IUPACdiethyl (E,7Z)-2-phenylselanyl-7-(phenylselanylmethylidene)oct-4-enedioate
SMILESCCOC(=O)/C(=C\[Se]c1ccccc1)C/C=C/CC([Se]c1ccccc1)C(=O)OCC
InChIInChI=1S/C25H28O4Se2/c1-3-28-24(26)20(19-30-21-14-7-5-8-15-21)13-11-12-18-23(25(27)29-4-2)31-22-16-9-6-10-17-22/h5-12,14-17,19,23H,3-4,13,18H2,1-2H3/b12-11+,20-19-
InChIKeyBXVCLYZAIYXJIW-SEKJBOIESA-N
MW550.42 g/mol
LogP3.18
Rot. Bonds12

About diethyl (E,7Z)-2-phenylselanyl-7-(phenylselanylmethylidene)oct-4-enedioate

diethyl (E,7Z)-2-phenylselanyl-7-(phenylselanylmethylidene)oct-4-enedioate (PubChem CID 10674221) has the molecular formula C25H28O4Se2 and a molecular weight of 550.42 g/mol. Its IUPAC name is diethyl (E,7Z)-2-phenylselanyl-7-(phenylselanylmethylidene)oct-4-enedioate.

Molecular Properties

Compound Namediethyl (E,7Z)-2-phenylselanyl-7-(phenylselanylmethylidene)oct-4-enedioate
PubChem CID10674221
Molecular FormulaC25H28O4Se2
Molecular Weight550.42 g/mol
Exact Mass552.03
IUPAC Namediethyl (E,7Z)-2-phenylselanyl-7-(phenylselanylmethylidene)oct-4-enedioate
SMILESCCOC(=O)/C(=C\[Se]c1ccccc1)C/C=C/CC([Se]c1ccccc1)C(=O)OCC
InChIInChI=1S/C25H28O4Se2/c1-3-28-24(26)20(19-30-21-14-7-5-8-15-21)13-11-12-18-23(25(27)29-4-2)31-22-16-9-6-10-17-22/h5-12,14-17,19,23H,3-4,13,18H2,1-2H3/b12-11+,20-19-
InChIKeyBXVCLYZAIYXJIW-SEKJBOIESA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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prop-2-enyl 2-phenylselanylhexanoate
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ethyl 4-methyl-2-[(1S)-1-phenylethyl]imino-3-phenylselanylpentanoate
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ethyl 2-(4-methylphenyl)-2-phenylselanylacetate
CID 15180539
S-ethyl (E)-3,4-diethoxy-5-phenylselanylpent-4-enethioate
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diethyl (Z)-2-[(E)-5-hydroxy-5-phenylpent-2-enyl]-3-methylbut-2-enedioate
CID 101357446
ethyl 2-benzyl-3-bromoprop-2-enoate
CID 54485927
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate
CID 12021311
ethyl (E)-2-phenylselanylhex-2-enoate
CID 12631119
ethyl (E)-2-[N-(2,6-dimethylphenyl)-C-phenylselanylcarbonimidoyl]-3-phenylselanylprop-2-enoate
CID 11432683
butyl 3-(1,3-dithian-2-yl)-2-phenylselanylpropanoate
CID 15273696

Frequently Asked Questions

What is the IUPAC name of diethyl (E,7Z)-2-phenylselanyl-7-(phenylselanylmethylidene)oct-4-enedioate?
The IUPAC name of diethyl (E,7Z)-2-phenylselanyl-7-(phenylselanylmethylidene)oct-4-enedioate (CID 10674221) is diethyl (E,7Z)-2-phenylselanyl-7-(phenylselanylmethylidene)oct-4-enedioate.
What is the SMILES notation for diethyl (E,7Z)-2-phenylselanyl-7-(phenylselanylmethylidene)oct-4-enedioate?
The canonical SMILES for diethyl (E,7Z)-2-phenylselanyl-7-(phenylselanylmethylidene)oct-4-enedioate is CCOC(=O)/C(=C\[Se]c1ccccc1)C/C=C/CC([Se]c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl (E,7Z)-2-phenylselanyl-7-(phenylselanylmethylidene)oct-4-enedioate?
The InChIKey is BXVCLYZAIYXJIW-SEKJBOIESA-N. The full InChI is InChI=1S/C25H28O4Se2/c1-3-28-24(26)20(19-30-21-14-7-5-8-15-21)13-11-12-18-23(25(27)29-4-2)31-22-16-9-6-10-17-22/h5-12,14-17,19,23H,3-4,13,18H2,1-2H3/b12-11+,20-19-.
What are the key properties of diethyl (E,7Z)-2-phenylselanyl-7-(phenylselanylmethylidene)oct-4-enedioate?
diethyl (E,7Z)-2-phenylselanyl-7-(phenylselanylmethylidene)oct-4-enedioate has a molecular weight of 550.42 g/mol, XLogP of 3.18, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E,7Z)-2-phenylselanyl-7-(phenylselanylmethylidene)oct-4-enedioate is sourced from PubChem (CID 10674221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).