(5-acetyl-2-methoxyphenyl)methyl-tris(2-cyanoethyl)phosphanium

C19H23N3O2P+ — CID 2776749

IUPAC(5-acetyl-2-methoxyphenyl)methyl-tris(2-cyanoethyl)phosphanium
SMILESCOc1ccc(C(C)=O)cc1C[P+](CCC#N)(CCC#N)CCC#N
InChIInChI=1S/C19H23N3O2P/c1-16(23)17-6-7-19(24-2)18(14-17)15-25(11-3-8-20,12-4-9-21)13-5-10-22/h6-7,14H,3-5,11-13,15H2,1-2H3/q+1
InChIKeyKWJRTMXXYRQQIL-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.16
Rot. Bonds10

About (5-acetyl-2-methoxyphenyl)methyl-tris(2-cyanoethyl)phosphanium

(5-acetyl-2-methoxyphenyl)methyl-tris(2-cyanoethyl)phosphanium (PubChem CID 2776749) has the molecular formula C19H23N3O2P+ and a molecular weight of 356.39 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl-tris(2-cyanoethyl)phosphanium.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl-tris(2-cyanoethyl)phosphanium
PubChem CID2776749
Molecular FormulaC19H23N3O2P+
Molecular Weight356.39 g/mol
Exact Mass356.15
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl-tris(2-cyanoethyl)phosphanium
SMILESCOc1ccc(C(C)=O)cc1C[P+](CCC#N)(CCC#N)CCC#N
InChIInChI=1S/C19H23N3O2P/c1-16(23)17-6-7-19(24-2)18(14-17)15-25(11-3-8-20,12-4-9-21)13-5-10-22/h6-7,14H,3-5,11-13,15H2,1-2H3/q+1
InChIKeyKWJRTMXXYRQQIL-UHFFFAOYSA-N
XLogP4.16
TPSA97.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-acetyl-2-methoxyphenyl)methyl-(2-methylpropyl)amino]propanenitrile
CID 60691394
(5-acetyl-2-methoxyphenyl)methyl thiocyanate
CID 2803530
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
(4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate
CID 43024517
2-(5-acetyl-2-methoxyphenyl)-N,N-dimethylacetamide
CID 78792072
1-[3-[[3-hydroxybutyl(methyl)amino]methyl]-4-methoxyphenyl]ethanone
CID 115665994
1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 43789568
(5-acetyl-2-methoxyphenyl)methyl-diethylazanium
CID 6943942
1-[4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]ethanone
CID 63965306
3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile
CID 4808187
2-[(5-acetyl-2-methoxyphenyl)methyl-(2-amino-2-oxoethyl)amino]acetamide
CID 62923869

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl-tris(2-cyanoethyl)phosphanium?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl-tris(2-cyanoethyl)phosphanium (CID 2776749) is (5-acetyl-2-methoxyphenyl)methyl-tris(2-cyanoethyl)phosphanium.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl-tris(2-cyanoethyl)phosphanium?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl-tris(2-cyanoethyl)phosphanium is COc1ccc(C(C)=O)cc1C[P+](CCC#N)(CCC#N)CCC#N.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl-tris(2-cyanoethyl)phosphanium?
The InChIKey is KWJRTMXXYRQQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2P/c1-16(23)17-6-7-19(24-2)18(14-17)15-25(11-3-8-20,12-4-9-21)13-5-10-22/h6-7,14H,3-5,11-13,15H2,1-2H3/q+1.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl-tris(2-cyanoethyl)phosphanium?
(5-acetyl-2-methoxyphenyl)methyl-tris(2-cyanoethyl)phosphanium has a molecular weight of 356.39 g/mol, XLogP of 4.16, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl-tris(2-cyanoethyl)phosphanium is sourced from PubChem (CID 2776749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).