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

C21H25ClO5P+ — CID 161092861

IUPAC3-methylbutyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
SMILESCOc1cccc(Cl)c1C(=O)C(C(=O)OCCC(C)C)c1ccccc1.O=[PH2+]
InChIInChI=1S/C21H23ClO4.H2OP/c1-14(2)12-13-26-21(24)18(15-8-5-4-6-9-15)20(23)19-16(22)10-7-11-17(19)25-3;1-2/h4-11,14,18H,12-13H2,1-3H3;2H2/q;+1
InChIKeyBMINVSSVRIAZOT-UHFFFAOYSA-N
MW423.85 g/mol
LogP5.11
Rot. Bonds8

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

3-methylbutyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium (PubChem CID 161092861) has the molecular formula C21H25ClO5P+ and a molecular weight of 423.85 g/mol. Its IUPAC name is 3-methylbutyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium.

Molecular Properties

Compound Name3-methylbutyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
PubChem CID161092861
Molecular FormulaC21H25ClO5P+
Molecular Weight423.85 g/mol
Exact Mass423.11
IUPAC Name3-methylbutyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
SMILESCOc1cccc(Cl)c1C(=O)C(C(=O)OCCC(C)C)c1ccccc1.O=[PH2+]
InChIInChI=1S/C21H23ClO4.H2OP/c1-14(2)12-13-26-21(24)18(15-8-5-4-6-9-15)20(23)19-16(22)10-7-11-17(19)25-3;1-2/h4-11,14,18H,12-13H2,1-3H3;2H2/q;+1
InChIKeyBMINVSSVRIAZOT-UHFFFAOYSA-N
XLogP5.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.85
LogP ≤ 55.11
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-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 172863601
oxophosphanium;propan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 161276355
pentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18515021
3-methylbutyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18513773
butan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18514158
2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18514795
dodecyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 161031269
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
benzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate
CID 18515070
2-methylpropyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18515031
3-methylbutyl 2-cyclohexyl-3-(2,6-dimethoxyphenyl)-3-oxopropanoate
CID 22184019

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium?
The IUPAC name of 3-methylbutyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium (CID 161092861) is 3-methylbutyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium.
What is the SMILES notation for 3-methylbutyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium?
The canonical SMILES for 3-methylbutyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium is COc1cccc(Cl)c1C(=O)C(C(=O)OCCC(C)C)c1ccccc1.O=[PH2+].
What is the InChIKey of 3-methylbutyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium?
The InChIKey is BMINVSSVRIAZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO4.H2OP/c1-14(2)12-13-26-21(24)18(15-8-5-4-6-9-15)20(23)19-16(22)10-7-11-17(19)25-3;1-2/h4-11,14,18H,12-13H2,1-3H3;2H2/q;+1.
What are the key properties of 3-methylbutyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium?
3-methylbutyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium has a molecular weight of 423.85 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium is sourced from PubChem (CID 161092861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).