ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium

C19H22O6P+ — CID 159475443

IUPACethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
SMILESCCOC(=O)C(C(=O)c1c(OC)cccc1OC)c1ccccc1.O=[PH2+]
InChIInChI=1S/C19H20O5.H2OP/c1-4-24-19(21)16(13-9-6-5-7-10-13)18(20)17-14(22-2)11-8-12-15(17)23-3;1-2/h5-12,16H,4H2,1-3H3;2H2/q;+1
InChIKeyVCHQSFWTUPEVCS-UHFFFAOYSA-N
MW377.35 g/mol
LogP3.44
Rot. Bonds7

About ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium

ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium (PubChem CID 159475443) has the molecular formula C19H22O6P+ and a molecular weight of 377.35 g/mol. Its IUPAC name is ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium.

Molecular Properties

Compound Nameethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
PubChem CID159475443
Molecular FormulaC19H22O6P+
Molecular Weight377.35 g/mol
Exact Mass377.11
IUPAC Nameethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
SMILESCCOC(=O)C(C(=O)c1c(OC)cccc1OC)c1ccccc1.O=[PH2+]
InChIInChI=1S/C19H20O5.H2OP/c1-4-24-19(21)16(13-9-6-5-7-10-13)18(20)17-14(22-2)11-8-12-15(17)23-3;1-2/h5-12,16H,4H2,1-3H3;2H2/q;+1
InChIKeyVCHQSFWTUPEVCS-UHFFFAOYSA-N
XLogP3.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 172863601
oxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate
CID 158116368
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
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
ethyl 3-oxo-2-phenylpentanoate
CID 57306037
dodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 161031269
butan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18514158
diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093
hexyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 161128894
butyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 160851565

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium?
The IUPAC name of ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium (CID 159475443) is ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium.
What is the SMILES notation for ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium?
The canonical SMILES for ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium is CCOC(=O)C(C(=O)c1c(OC)cccc1OC)c1ccccc1.O=[PH2+].
What is the InChIKey of ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium?
The InChIKey is VCHQSFWTUPEVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5.H2OP/c1-4-24-19(21)16(13-9-6-5-7-10-13)18(20)17-14(22-2)11-8-12-15(17)23-3;1-2/h5-12,16H,4H2,1-3H3;2H2/q;+1.
What are the key properties of ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium?
ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium has a molecular weight of 377.35 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium is sourced from PubChem (CID 159475443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).