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

C18H19ClO5P+ — CID 172863601

IUPACethyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
SMILESCCOC(=O)C(C(=O)c1c(Cl)cccc1OC)c1ccccc1.O=[PH2+]
InChIInChI=1S/C18H17ClO4.H2OP/c1-3-23-18(21)15(12-8-5-4-6-9-12)17(20)16-13(19)10-7-11-14(16)22-2;1-2/h4-11,15H,3H2,1-2H3;2H2/q;+1
InChIKeyLWIRZZDFIGISBV-UHFFFAOYSA-N
MW381.77 g/mol
LogP4.09
Rot. Bonds6

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

ethyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium (PubChem CID 172863601) has the molecular formula C18H19ClO5P+ and a molecular weight of 381.77 g/mol. Its IUPAC name is ethyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium.

Molecular Properties

Compound Nameethyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
PubChem CID172863601
Molecular FormulaC18H19ClO5P+
Molecular Weight381.77 g/mol
Exact Mass381.07
IUPAC Nameethyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
SMILESCCOC(=O)C(C(=O)c1c(Cl)cccc1OC)c1ccccc1.O=[PH2+]
InChIInChI=1S/C18H17ClO4.H2OP/c1-3-23-18(21)15(12-8-5-4-6-9-12)17(20)16-13(19)10-7-11-14(16)22-2;1-2/h4-11,15H,3H2,1-2H3;2H2/q;+1
InChIKeyLWIRZZDFIGISBV-UHFFFAOYSA-N
XLogP4.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.77
LogP ≤ 54.09
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

ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 159475443
pentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18515021
3-methylbutyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 161092861
oxophosphanium;propan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 161276355
butan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18514158
dodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 161031269
2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18514795
benzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate
CID 18515070
oxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate
CID 158116368
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
ethyl 3-oxo-2-phenylpentanoate
CID 57306037
1-(2-chloro-6-methoxyphenyl)-3-methyl-2-phenyl-3-phosphorosobutan-1-one
CID 18514476

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium?
The IUPAC name of ethyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium (CID 172863601) is ethyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium.
What is the SMILES notation for ethyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium?
The canonical SMILES for ethyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium is CCOC(=O)C(C(=O)c1c(Cl)cccc1OC)c1ccccc1.O=[PH2+].
What is the InChIKey of ethyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium?
The InChIKey is LWIRZZDFIGISBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO4.H2OP/c1-3-23-18(21)15(12-8-5-4-6-9-12)17(20)16-13(19)10-7-11-14(16)22-2;1-2/h4-11,15H,3H2,1-2H3;2H2/q;+1.
What are the key properties of ethyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium?
ethyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium has a molecular weight of 381.77 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium is sourced from PubChem (CID 172863601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).