diethyl 2-(2-oxo-6-phenylhex-5-ynylidene)propanedioate

C19H20O5 — CID 11110251

IUPACdiethyl 2-(2-oxo-6-phenylhex-5-ynylidene)propanedioate
SMILESCCOC(=O)C(=CC(=O)CCC#Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C19H20O5/c1-3-23-18(21)17(19(22)24-4-2)14-16(20)13-9-8-12-15-10-6-5-7-11-15/h5-7,10-11,14H,3-4,9,13H2,1-2H3
InChIKeyPANQSRJSLGONEW-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.44
Rot. Bonds7

About diethyl 2-(2-oxo-6-phenylhex-5-ynylidene)propanedioate

diethyl 2-(2-oxo-6-phenylhex-5-ynylidene)propanedioate (PubChem CID 11110251) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is diethyl 2-(2-oxo-6-phenylhex-5-ynylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-oxo-6-phenylhex-5-ynylidene)propanedioate
PubChem CID11110251
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Namediethyl 2-(2-oxo-6-phenylhex-5-ynylidene)propanedioate
SMILESCCOC(=O)C(=CC(=O)CCC#Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C19H20O5/c1-3-23-18(21)17(19(22)24-4-2)14-16(20)13-9-8-12-15-10-6-5-7-11-15/h5-7,10-11,14H,3-4,9,13H2,1-2H3
InChIKeyPANQSRJSLGONEW-UHFFFAOYSA-N
XLogP2.44
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-O,1-O-diethyl 2-O-(3-phenylprop-2-ynyl) ethene-1,1,2-tricarboxylate
CID 10969566
ethyl (3S)-3-(dimethoxymethyl)-2-methylidene-6-phenylhex-5-ynoate
CID 132938649
ethyl 2-cyano-2-methyl-5-phenylpent-4-ynoate
CID 114290148
tetraethyl 3-(1,3-diethylbenzimidazol-2-ylidene)penta-1,4-diene-1,1,5,5-tetracarboxylate
CID 10554169
diethyl 2-(phenylsulfanylmethylidene)propanedioate
CID 11208259
ethyl 2-(3-phenylprop-2-ynylamino)propanoate
CID 62340198
7-phenylhept-6-yn-2-one
CID 11084575
ethyl 3,3-bis[4-(2-phenylethynyl)phenyl]prop-2-enoate
CID 19261667
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-17-phenylheptadeca-4,8,12-trien-16-ynoate
CID 10597707
ethyl (Z)-2-(4-methylphenyl)-5-phenylpent-2-en-4-ynoate
CID 138968861
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-oxo-6-phenylhex-5-ynylidene)propanedioate?
The IUPAC name of diethyl 2-(2-oxo-6-phenylhex-5-ynylidene)propanedioate (CID 11110251) is diethyl 2-(2-oxo-6-phenylhex-5-ynylidene)propanedioate.
What is the SMILES notation for diethyl 2-(2-oxo-6-phenylhex-5-ynylidene)propanedioate?
The canonical SMILES for diethyl 2-(2-oxo-6-phenylhex-5-ynylidene)propanedioate is CCOC(=O)C(=CC(=O)CCC#Cc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-oxo-6-phenylhex-5-ynylidene)propanedioate?
The InChIKey is PANQSRJSLGONEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-3-23-18(21)17(19(22)24-4-2)14-16(20)13-9-8-12-15-10-6-5-7-11-15/h5-7,10-11,14H,3-4,9,13H2,1-2H3.
What are the key properties of diethyl 2-(2-oxo-6-phenylhex-5-ynylidene)propanedioate?
diethyl 2-(2-oxo-6-phenylhex-5-ynylidene)propanedioate has a molecular weight of 328.36 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-oxo-6-phenylhex-5-ynylidene)propanedioate is sourced from PubChem (CID 11110251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).