oxophosphanium;propan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate

C19H21ClO5P+ — CID 161276355

IUPACoxophosphanium;propan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
SMILESCOc1cccc(Cl)c1C(=O)C(C(=O)OC(C)C)c1ccccc1.O=[PH2+]
InChIInChI=1S/C19H19ClO4.H2OP/c1-12(2)24-19(22)16(13-8-5-4-6-9-13)18(21)17-14(20)10-7-11-15(17)23-3;1-2/h4-12,16H,1-3H3;2H2/q;+1
InChIKeyZWAVWLQLRHCWEM-UHFFFAOYSA-N
MW395.80 g/mol
LogP4.47
Rot. Bonds6

About oxophosphanium;propan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate

oxophosphanium;propan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate (PubChem CID 161276355) has the molecular formula C19H21ClO5P+ and a molecular weight of 395.80 g/mol. Its IUPAC name is oxophosphanium;propan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Nameoxophosphanium;propan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
PubChem CID161276355
Molecular FormulaC19H21ClO5P+
Molecular Weight395.80 g/mol
Exact Mass395.08
IUPAC Nameoxophosphanium;propan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
SMILESCOc1cccc(Cl)c1C(=O)C(C(=O)OC(C)C)c1ccccc1.O=[PH2+]
InChIInChI=1S/C19H19ClO4.H2OP/c1-12(2)24-19(22)16(13-8-5-4-6-9-13)18(21)17-14(20)10-7-11-15(17)23-3;1-2/h4-12,16H,1-3H3;2H2/q;+1
InChIKeyZWAVWLQLRHCWEM-UHFFFAOYSA-N
XLogP4.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.80
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

butan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18514158
ethyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 172863601
3-methylbutyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 161092861
2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18514795
pentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18515021
ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 159475443
oxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate
CID 158116368
dodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 161031269
benzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate
CID 18515070
1-(2-chloro-6-methoxyphenyl)-3-methyl-2-phenyl-3-phosphorosobutan-1-one
CID 18514476
2-(2-chloro-6-methoxyphenyl)-2-oxoacetic acid
CID 117305827
1-(2-chloro-6-methoxyphenyl)ethanone
CID 71464357

Frequently Asked Questions

What is the IUPAC name of oxophosphanium;propan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate?
The IUPAC name of oxophosphanium;propan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate (CID 161276355) is oxophosphanium;propan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate.
What is the SMILES notation for oxophosphanium;propan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate?
The canonical SMILES for oxophosphanium;propan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate is COc1cccc(Cl)c1C(=O)C(C(=O)OC(C)C)c1ccccc1.O=[PH2+].
What is the InChIKey of oxophosphanium;propan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate?
The InChIKey is ZWAVWLQLRHCWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO4.H2OP/c1-12(2)24-19(22)16(13-8-5-4-6-9-13)18(21)17-14(20)10-7-11-15(17)23-3;1-2/h4-12,16H,1-3H3;2H2/q;+1.
What are the key properties of oxophosphanium;propan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate?
oxophosphanium;propan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate has a molecular weight of 395.80 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxophosphanium;propan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 161276355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).