dodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium

C27H36Cl2O4P+ — CID 161031269

IUPACdodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
SMILESCCCCCCCCCCCCOC(=O)C(C(=O)c1c(Cl)cccc1Cl)c1ccccc1.O=[PH2+]
InChIInChI=1S/C27H34Cl2O3.H2OP/c1-2-3-4-5-6-7-8-9-10-14-20-32-27(31)24(21-16-12-11-13-17-21)26(30)25-22(28)18-15-19-23(25)29;1-2/h11-13,15-19,24H,2-10,14,20H2,1H3;2H2/q;+1
InChIKeyAYQFMANUEZAHRH-UHFFFAOYSA-N
MW526.46 g/mol
LogP8.63
Rot. Bonds15

About dodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium

dodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium (PubChem CID 161031269) has the molecular formula C27H36Cl2O4P+ and a molecular weight of 526.46 g/mol. Its IUPAC name is dodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium.

Molecular Properties

Compound Namedodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
PubChem CID161031269
Molecular FormulaC27H36Cl2O4P+
Molecular Weight526.46 g/mol
Exact Mass525.17
IUPAC Namedodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
SMILESCCCCCCCCCCCCOC(=O)C(C(=O)c1c(Cl)cccc1Cl)c1ccccc1.O=[PH2+]
InChIInChI=1S/C27H34Cl2O3.H2OP/c1-2-3-4-5-6-7-8-9-10-14-20-32-27(31)24(21-16-12-11-13-17-21)26(30)25-22(28)18-15-19-23(25)29;1-2/h11-13,15-19,24H,2-10,14,20H2,1H3;2H2/q;+1
InChIKeyAYQFMANUEZAHRH-UHFFFAOYSA-N
XLogP8.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.46
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18515021
hexyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate;oxophosphanium
CID 161128894
dihexyl 2-phenylpropanedioate
CID 19931020
ethyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 172863601
pentyl 3-[2,6-bis(trifluoromethyl)phenyl]-3-oxo-2-phenylpropanoate
CID 18513815
dodecyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18513978
3-methylbutyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 161092861
butyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 160851565
octyl (2R)-2-bromo-2-phenylacetate
CID 101234895
(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid
CID 129385176
ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 159475443
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium?
The IUPAC name of dodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium (CID 161031269) is dodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium.
What is the SMILES notation for dodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium?
The canonical SMILES for dodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium is CCCCCCCCCCCCOC(=O)C(C(=O)c1c(Cl)cccc1Cl)c1ccccc1.O=[PH2+].
What is the InChIKey of dodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium?
The InChIKey is AYQFMANUEZAHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2O3.H2OP/c1-2-3-4-5-6-7-8-9-10-14-20-32-27(31)24(21-16-12-11-13-17-21)26(30)25-22(28)18-15-19-23(25)29;1-2/h11-13,15-19,24H,2-10,14,20H2,1H3;2H2/q;+1.
What are the key properties of dodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium?
dodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium has a molecular weight of 526.46 g/mol, XLogP of 8.63, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium is sourced from PubChem (CID 161031269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).