4-[(3-acetylphenyl)methoxy]benzonitrile;diiodovanadium

C16H13I2NO2V — CID 159145288

IUPAC4-[(3-acetylphenyl)methoxy]benzonitrile;diiodovanadium
SMILESCC(=O)c1cccc(COc2ccc(C#N)cc2)c1.I[V]I
InChIInChI=1S/C16H13NO2.2HI.V/c1-12(18)15-4-2-3-14(9-15)11-19-16-7-5-13(10-17)6-8-16;;;/h2-9H,11H2,1H3;2*1H;/q;;;+2/p-2
InChIKeyKIPKSAGLIDYVHB-UHFFFAOYSA-L
MW556.04 g/mol
LogP5.11
Rot. Bonds4

About 4-[(3-acetylphenyl)methoxy]benzonitrile;diiodovanadium

4-[(3-acetylphenyl)methoxy]benzonitrile;diiodovanadium (PubChem CID 159145288) has the molecular formula C16H13I2NO2V and a molecular weight of 556.04 g/mol. Its IUPAC name is 4-[(3-acetylphenyl)methoxy]benzonitrile;diiodovanadium.

Molecular Properties

Compound Name4-[(3-acetylphenyl)methoxy]benzonitrile;diiodovanadium
PubChem CID159145288
Molecular FormulaC16H13I2NO2V
Molecular Weight556.04 g/mol
Exact Mass555.85
IUPAC Name4-[(3-acetylphenyl)methoxy]benzonitrile;diiodovanadium
SMILESCC(=O)c1cccc(COc2ccc(C#N)cc2)c1.I[V]I
InChIInChI=1S/C16H13NO2.2HI.V/c1-12(18)15-4-2-3-14(9-15)11-19-16-7-5-13(10-17)6-8-16;;;/h2-9H,11H2,1H3;2*1H;/q;;;+2/p-2
InChIKeyKIPKSAGLIDYVHB-UHFFFAOYSA-L
XLogP5.11
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.04
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile
CID 91060810
4-[(3-methylphenyl)methoxy]benzonitrile
CID 2226315
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CID 86957431
3-[(4-cyanophenoxy)methyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)benzamide
CID 86954216
N-[4-acetyl-2-[(3-cyanophenyl)methoxy]phenyl]acetamide
CID 17493434
4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]benzonitrile
CID 111425141
3-[(4-cyanophenoxy)methyl]-N-[(1-hydroxycyclobutyl)methyl]benzamide
CID 111539373
3-[(4-cyanophenyl)methoxy]benzamide
CID 18354600
4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile
CID 91863386
N-(3-acetylphenyl)-2-[3-[(3-cyanophenyl)methoxy]anilino]acetamide
CID 52703472
[4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate
CID 7937393
ethyl 3-[(4-acetyl-3-cyanophenoxy)methyl]benzoate
CID 91863706

Frequently Asked Questions

What is the IUPAC name of 4-[(3-acetylphenyl)methoxy]benzonitrile;diiodovanadium?
The IUPAC name of 4-[(3-acetylphenyl)methoxy]benzonitrile;diiodovanadium (CID 159145288) is 4-[(3-acetylphenyl)methoxy]benzonitrile;diiodovanadium.
What is the SMILES notation for 4-[(3-acetylphenyl)methoxy]benzonitrile;diiodovanadium?
The canonical SMILES for 4-[(3-acetylphenyl)methoxy]benzonitrile;diiodovanadium is CC(=O)c1cccc(COc2ccc(C#N)cc2)c1.I[V]I.
What is the InChIKey of 4-[(3-acetylphenyl)methoxy]benzonitrile;diiodovanadium?
The InChIKey is KIPKSAGLIDYVHB-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H13NO2.2HI.V/c1-12(18)15-4-2-3-14(9-15)11-19-16-7-5-13(10-17)6-8-16;;;/h2-9H,11H2,1H3;2*1H;/q;;;+2/p-2.
What are the key properties of 4-[(3-acetylphenyl)methoxy]benzonitrile;diiodovanadium?
4-[(3-acetylphenyl)methoxy]benzonitrile;diiodovanadium has a molecular weight of 556.04 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-acetylphenyl)methoxy]benzonitrile;diiodovanadium is sourced from PubChem (CID 159145288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).