(2Z)-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one;heptadeca-1,3,5,7,9,11,13,15-octayne;molecular hydrogen;molecular oxygen

C34H28O4 — CID 159223676

IUPAC(2Z)-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one;heptadeca-1,3,5,7,9,11,13,15-octayne;molecular hydrogen;molecular oxygen
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC.CCc1ccc(/C=C2\Oc3ccccc3C2=O)cc1.O=O.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C17H14O2.C17H4.O2.5H2/c1-2-12-7-9-13(10-8-12)11-16-17(18)14-5-3-4-6-15(14)19-16;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-2;;;;;/h3-11H,2H2,1H3;1H,2H3;;5*1H/b16-11-;;;;;;;
InChIKeyKRZYUCGQEAAHLF-SUEPVCGXSA-N
MW500.59 g/mol
LogP5.83
Rot. Bonds2

About (2Z)-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one;heptadeca-1,3,5,7,9,11,13,15-octayne;molecular hydrogen;molecular oxygen

(2Z)-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one;heptadeca-1,3,5,7,9,11,13,15-octayne;molecular hydrogen;molecular oxygen (PubChem CID 159223676) has the molecular formula C34H28O4 and a molecular weight of 500.59 g/mol. Its IUPAC name is (2Z)-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one;heptadeca-1,3,5,7,9,11,13,15-octayne;molecular hydrogen;molecular oxygen.

Molecular Properties

Compound Name(2Z)-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one;heptadeca-1,3,5,7,9,11,13,15-octayne;molecular hydrogen;molecular oxygen
PubChem CID159223676
Molecular FormulaC34H28O4
Molecular Weight500.59 g/mol
Exact Mass500.20
IUPAC Name(2Z)-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one;heptadeca-1,3,5,7,9,11,13,15-octayne;molecular hydrogen;molecular oxygen
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC.CCc1ccc(/C=C2\Oc3ccccc3C2=O)cc1.O=O.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C17H14O2.C17H4.O2.5H2/c1-2-12-7-9-13(10-8-12)11-16-17(18)14-5-3-4-6-15(14)19-16;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-2;;;;;/h3-11H,2H2,1H3;1H,2H3;;5*1H/b16-11-;;;;;;;
InChIKeyKRZYUCGQEAAHLF-SUEPVCGXSA-N
XLogP5.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one;heptadeca-1,3,5,7,9,11,13,15-octayne;molecular hydrogen;molecular oxygen?
The IUPAC name of (2Z)-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one;heptadeca-1,3,5,7,9,11,13,15-octayne;molecular hydrogen;molecular oxygen (CID 159223676) is (2Z)-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one;heptadeca-1,3,5,7,9,11,13,15-octayne;molecular hydrogen;molecular oxygen.
What is the SMILES notation for (2Z)-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one;heptadeca-1,3,5,7,9,11,13,15-octayne;molecular hydrogen;molecular oxygen?
The canonical SMILES for (2Z)-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one;heptadeca-1,3,5,7,9,11,13,15-octayne;molecular hydrogen;molecular oxygen is C#CC#CC#CC#CC#CC#CC#CC#CC.CCc1ccc(/C=C2\Oc3ccccc3C2=O)cc1.O=O.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (2Z)-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one;heptadeca-1,3,5,7,9,11,13,15-octayne;molecular hydrogen;molecular oxygen?
The InChIKey is KRZYUCGQEAAHLF-SUEPVCGXSA-N. The full InChI is InChI=1S/C17H14O2.C17H4.O2.5H2/c1-2-12-7-9-13(10-8-12)11-16-17(18)14-5-3-4-6-15(14)19-16;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-2;;;;;/h3-11H,2H2,1H3;1H,2H3;;5*1H/b16-11-;;;;;;;.
What are the key properties of (2Z)-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one;heptadeca-1,3,5,7,9,11,13,15-octayne;molecular hydrogen;molecular oxygen?
(2Z)-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one;heptadeca-1,3,5,7,9,11,13,15-octayne;molecular hydrogen;molecular oxygen has a molecular weight of 500.59 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one;heptadeca-1,3,5,7,9,11,13,15-octayne;molecular hydrogen;molecular oxygen is sourced from PubChem (CID 159223676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).