Se-phenyl (5E,9Z,13E)-9-fluoro-5,13-dimethyl-18-phenyloctadeca-5,9,13-trien-17-yneselenoate

C32H37FOSe — CID 10578259

IUPACSe-phenyl (5E,9Z,13E)-9-fluoro-5,13-dimethyl-18-phenyloctadeca-5,9,13-trien-17-yneselenoate
SMILESC/C(=C\CCC#Cc1ccccc1)CC/C=C(\F)CC/C=C(\C)CCCC(=O)[Se]c1ccccc1
InChIInChI=1S/C32H37FOSe/c1-27(15-6-3-7-19-29-20-8-4-9-21-29)16-12-22-30(33)23-13-17-28(2)18-14-26-32(34)35-31-24-10-5-11-25-31/h4-5,8-11,15,17,20-22,24-25H,3,6,12-14,16,18,23,26H2,1-2H3/b27-15+,28-17+,30-22-
InChIKeyAIDFVTUQKJXXBN-HDCMQMRZSA-N
MW535.61 g/mol
LogP7.85
Rot. Bonds14

About Se-phenyl (5E,9Z,13E)-9-fluoro-5,13-dimethyl-18-phenyloctadeca-5,9,13-trien-17-yneselenoate

Se-phenyl (5E,9Z,13E)-9-fluoro-5,13-dimethyl-18-phenyloctadeca-5,9,13-trien-17-yneselenoate (PubChem CID 10578259) has the molecular formula C32H37FOSe and a molecular weight of 535.61 g/mol. Its IUPAC name is Se-phenyl (5E,9Z,13E)-9-fluoro-5,13-dimethyl-18-phenyloctadeca-5,9,13-trien-17-yneselenoate.

Molecular Properties

Compound NameSe-phenyl (5E,9Z,13E)-9-fluoro-5,13-dimethyl-18-phenyloctadeca-5,9,13-trien-17-yneselenoate
PubChem CID10578259
Molecular FormulaC32H37FOSe
Molecular Weight535.61 g/mol
Exact Mass536.20
IUPAC NameSe-phenyl (5E,9Z,13E)-9-fluoro-5,13-dimethyl-18-phenyloctadeca-5,9,13-trien-17-yneselenoate
SMILESC/C(=C\CCC#Cc1ccccc1)CC/C=C(\F)CC/C=C(\C)CCCC(=O)[Se]c1ccccc1
InChIInChI=1S/C32H37FOSe/c1-27(15-6-3-7-19-29-20-8-4-9-21-29)16-12-22-30(33)23-13-17-28(2)18-14-26-32(34)35-31-24-10-5-11-25-31/h4-5,8-11,15,17,20-22,24-25H,3,6,12-14,16,18,23,26H2,1-2H3/b27-15+,28-17+,30-22-
InChIKeyAIDFVTUQKJXXBN-HDCMQMRZSA-N
XLogP7.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze Se-phenyl (5E,9Z,13E)-9-fluoro-5,13-dimethyl-18-phenyloctadeca-5,9,13-trien-17-yneselenoate with MolForge

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Related Compounds

ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-17-phenylheptadeca-4,8,12-trien-16-ynoate
CID 10597707
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CID 10578977
Se-phenyl (5E,9E)-5,9-dimethyl-12-(5-oxo-2H-furan-4-yl)dodeca-5,9-dieneselenoate
CID 10863194
7-phenylhept-6-yn-2-one
CID 11084575
(E)-2-methyl-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide
CID 70372065
1-(3-phenylprop-2-ynyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)piperazine
CID 3051281
[(8E)-9,13-dimethyltetradeca-8,12-dien-4-yn-2-yl]sulfonylbenzene
CID 156720953
6-phenyl-1-[2-(2-phenylethynyl)phenyl]hex-5-yn-1-one
CID 11163873
2-bromo-N-(2-methylpropyl)-7-phenylhept-2-en-6-ynamide
CID 54064104
2,6-dimethyl-8-phenylselanylocta-2,6-dien-1-ol
CID 71412008
sodium;hydride;7-phenylhept-6-ynoic acid
CID 174614549
N-(5-phenylpent-4-ynylidene)hydroxylamine
CID 168876172

Frequently Asked Questions

What is the IUPAC name of Se-phenyl (5E,9Z,13E)-9-fluoro-5,13-dimethyl-18-phenyloctadeca-5,9,13-trien-17-yneselenoate?
The IUPAC name of Se-phenyl (5E,9Z,13E)-9-fluoro-5,13-dimethyl-18-phenyloctadeca-5,9,13-trien-17-yneselenoate (CID 10578259) is Se-phenyl (5E,9Z,13E)-9-fluoro-5,13-dimethyl-18-phenyloctadeca-5,9,13-trien-17-yneselenoate.
What is the SMILES notation for Se-phenyl (5E,9Z,13E)-9-fluoro-5,13-dimethyl-18-phenyloctadeca-5,9,13-trien-17-yneselenoate?
The canonical SMILES for Se-phenyl (5E,9Z,13E)-9-fluoro-5,13-dimethyl-18-phenyloctadeca-5,9,13-trien-17-yneselenoate is C/C(=C\CCC#Cc1ccccc1)CC/C=C(\F)CC/C=C(\C)CCCC(=O)[Se]c1ccccc1.
What is the InChIKey of Se-phenyl (5E,9Z,13E)-9-fluoro-5,13-dimethyl-18-phenyloctadeca-5,9,13-trien-17-yneselenoate?
The InChIKey is AIDFVTUQKJXXBN-HDCMQMRZSA-N. The full InChI is InChI=1S/C32H37FOSe/c1-27(15-6-3-7-19-29-20-8-4-9-21-29)16-12-22-30(33)23-13-17-28(2)18-14-26-32(34)35-31-24-10-5-11-25-31/h4-5,8-11,15,17,20-22,24-25H,3,6,12-14,16,18,23,26H2,1-2H3/b27-15+,28-17+,30-22-.
What are the key properties of Se-phenyl (5E,9Z,13E)-9-fluoro-5,13-dimethyl-18-phenyloctadeca-5,9,13-trien-17-yneselenoate?
Se-phenyl (5E,9Z,13E)-9-fluoro-5,13-dimethyl-18-phenyloctadeca-5,9,13-trien-17-yneselenoate has a molecular weight of 535.61 g/mol, XLogP of 7.85, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Se-phenyl (5E,9Z,13E)-9-fluoro-5,13-dimethyl-18-phenyloctadeca-5,9,13-trien-17-yneselenoate is sourced from PubChem (CID 10578259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).