azane;dodeca-2,4,6,8,10-pentaynoic acid;(2Z)-2-(1H-imidazol-2-ylmethylidene)-1-benzofuran-3-one

C24H18N4O4 — CID 157474149

IUPACazane;dodeca-2,4,6,8,10-pentaynoic acid;(2Z)-2-(1H-imidazol-2-ylmethylidene)-1-benzofuran-3-one
SMILESCC#CC#CC#CC#CC#CC(=O)O.N.N.O=C1/C(=C/c2ncc[nH]2)Oc2ccccc21
InChIInChI=1S/C12H8N2O2.C12H4O2.2H3N/c15-12-8-3-1-2-4-9(8)16-10(12)7-11-13-5-6-14-11;1-2-3-4-5-6-7-8-9-10-11-12(13)14;;/h1-7H,(H,13,14);1H3,(H,13,14);2*1H3/b10-7-;;;
InChIKeyRRMHFZNHPPCBCE-SULXSYCDSA-N
MW426.43 g/mol
LogP2.46
Rot. Bonds1

About azane;dodeca-2,4,6,8,10-pentaynoic acid;(2Z)-2-(1H-imidazol-2-ylmethylidene)-1-benzofuran-3-one

azane;dodeca-2,4,6,8,10-pentaynoic acid;(2Z)-2-(1H-imidazol-2-ylmethylidene)-1-benzofuran-3-one (PubChem CID 157474149) has the molecular formula C24H18N4O4 and a molecular weight of 426.43 g/mol. Its IUPAC name is azane;dodeca-2,4,6,8,10-pentaynoic acid;(2Z)-2-(1H-imidazol-2-ylmethylidene)-1-benzofuran-3-one.

Molecular Properties

Compound Nameazane;dodeca-2,4,6,8,10-pentaynoic acid;(2Z)-2-(1H-imidazol-2-ylmethylidene)-1-benzofuran-3-one
PubChem CID157474149
Molecular FormulaC24H18N4O4
Molecular Weight426.43 g/mol
Exact Mass426.13
IUPAC Nameazane;dodeca-2,4,6,8,10-pentaynoic acid;(2Z)-2-(1H-imidazol-2-ylmethylidene)-1-benzofuran-3-one
SMILESCC#CC#CC#CC#CC#CC(=O)O.N.N.O=C1/C(=C/c2ncc[nH]2)Oc2ccccc21
InChIInChI=1S/C12H8N2O2.C12H4O2.2H3N/c15-12-8-3-1-2-4-9(8)16-10(12)7-11-13-5-6-14-11;1-2-3-4-5-6-7-8-9-10-11-12(13)14;;/h1-7H,(H,13,14);1H3,(H,13,14);2*1H3/b10-7-;;;
InChIKeyRRMHFZNHPPCBCE-SULXSYCDSA-N
XLogP2.46
TPSA162.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
CID 53380131
CID 53380131
(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
(2Z)-2-[(3-bromo-2-pyridinyl)methylidene]-1-benzofuran-3-one
CID 155262586
2-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile
CID 138675407
(2E)-2-[(4-aminophenyl)methylidene]-1-benzofuran-3-one
CID 177443194
2-hydroxy-5-[(E)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid
CID 6447057
(2E)-2-[(4-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 24762442
2-(3-oxo-1-benzofuran-2-ylidene)-N-phenylacetamide
CID 57126408
2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 619835
3-(1H-imidazol-2-yl)-2-methoxy-1-phenylprop-2-en-1-one
CID 57031813
(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-1-benzofuran-3-one
CID 71453621

Frequently Asked Questions

What is the IUPAC name of azane;dodeca-2,4,6,8,10-pentaynoic acid;(2Z)-2-(1H-imidazol-2-ylmethylidene)-1-benzofuran-3-one?
The IUPAC name of azane;dodeca-2,4,6,8,10-pentaynoic acid;(2Z)-2-(1H-imidazol-2-ylmethylidene)-1-benzofuran-3-one (CID 157474149) is azane;dodeca-2,4,6,8,10-pentaynoic acid;(2Z)-2-(1H-imidazol-2-ylmethylidene)-1-benzofuran-3-one.
What is the SMILES notation for azane;dodeca-2,4,6,8,10-pentaynoic acid;(2Z)-2-(1H-imidazol-2-ylmethylidene)-1-benzofuran-3-one?
The canonical SMILES for azane;dodeca-2,4,6,8,10-pentaynoic acid;(2Z)-2-(1H-imidazol-2-ylmethylidene)-1-benzofuran-3-one is CC#CC#CC#CC#CC#CC(=O)O.N.N.O=C1/C(=C/c2ncc[nH]2)Oc2ccccc21.
What is the InChIKey of azane;dodeca-2,4,6,8,10-pentaynoic acid;(2Z)-2-(1H-imidazol-2-ylmethylidene)-1-benzofuran-3-one?
The InChIKey is RRMHFZNHPPCBCE-SULXSYCDSA-N. The full InChI is InChI=1S/C12H8N2O2.C12H4O2.2H3N/c15-12-8-3-1-2-4-9(8)16-10(12)7-11-13-5-6-14-11;1-2-3-4-5-6-7-8-9-10-11-12(13)14;;/h1-7H,(H,13,14);1H3,(H,13,14);2*1H3/b10-7-;;;.
What are the key properties of azane;dodeca-2,4,6,8,10-pentaynoic acid;(2Z)-2-(1H-imidazol-2-ylmethylidene)-1-benzofuran-3-one?
azane;dodeca-2,4,6,8,10-pentaynoic acid;(2Z)-2-(1H-imidazol-2-ylmethylidene)-1-benzofuran-3-one has a molecular weight of 426.43 g/mol, XLogP of 2.46, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;dodeca-2,4,6,8,10-pentaynoic acid;(2Z)-2-(1H-imidazol-2-ylmethylidene)-1-benzofuran-3-one is sourced from PubChem (CID 157474149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).