henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen;molecular oxygen;(2Z)-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one

C42H28O4 — CID 159397250

IUPAChenicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen;molecular oxygen;(2Z)-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.O=C1/C(=C/c2ccc(-c3ccccc3)cc2)Oc2ccccc21.O=O.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H14O2.C21H4.O2.5H2/c22-21-18-8-4-5-9-19(18)23-20(21)14-15-10-12-17(13-11-15)16-6-2-1-3-7-16;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-2;;;;;/h1-14H;1H,2H3;;5*1H/b20-14-;;;;;;;
InChIKeyLMWQHWPQBUDOEV-BYMMDUJFSA-N
MW596.68 g/mol
LogP6.94
Rot. Bonds2

About henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen;molecular oxygen;(2Z)-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one

henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen;molecular oxygen;(2Z)-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 159397250) has the molecular formula C42H28O4 and a molecular weight of 596.68 g/mol. Its IUPAC name is henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen;molecular oxygen;(2Z)-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Namehenicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen;molecular oxygen;(2Z)-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
PubChem CID159397250
Molecular FormulaC42H28O4
Molecular Weight596.68 g/mol
Exact Mass596.20
IUPAC Namehenicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen;molecular oxygen;(2Z)-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.O=C1/C(=C/c2ccc(-c3ccccc3)cc2)Oc2ccccc21.O=O.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H14O2.C21H4.O2.5H2/c22-21-18-8-4-5-9-19(18)23-20(21)14-15-10-12-17(13-11-15)16-6-2-1-3-7-16;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-2;;;;;/h1-14H;1H,2H3;;5*1H/b20-14-;;;;;;;
InChIKeyLMWQHWPQBUDOEV-BYMMDUJFSA-N
XLogP6.94
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 56.94
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'}

Analyze henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen;molecular oxygen;(2Z)-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen;molecular oxygen;(2Z)-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen;molecular oxygen;(2Z)-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one (CID 159397250) is henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen;molecular oxygen;(2Z)-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen;molecular oxygen;(2Z)-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen;molecular oxygen;(2Z)-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.O=C1/C(=C/c2ccc(-c3ccccc3)cc2)Oc2ccccc21.O=O.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen;molecular oxygen;(2Z)-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is LMWQHWPQBUDOEV-BYMMDUJFSA-N. The full InChI is InChI=1S/C21H14O2.C21H4.O2.5H2/c22-21-18-8-4-5-9-19(18)23-20(21)14-15-10-12-17(13-11-15)16-6-2-1-3-7-16;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-2;;;;;/h1-14H;1H,2H3;;5*1H/b20-14-;;;;;;;.
What are the key properties of henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen;molecular oxygen;(2Z)-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one?
henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen;molecular oxygen;(2Z)-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 596.68 g/mol, XLogP of 6.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen;molecular oxygen;(2Z)-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 159397250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).