oxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate

C25H34O6P+ — CID 158116368

IUPACoxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate
SMILESCOc1cccc(OC)c1C(=O)C(C(=O)OCC(C)CC(C)(C)C)c1ccccc1.O=[PH2+]
InChIInChI=1S/C25H32O5.H2OP/c1-17(15-25(2,3)4)16-30-24(27)21(18-11-8-7-9-12-18)23(26)22-19(28-5)13-10-14-20(22)29-6;1-2/h7-14,17,21H,15-16H2,1-6H3;2H2/q;+1
InChIKeyAUNDXCJBSIVLGW-UHFFFAOYSA-N
MW461.52 g/mol
LogP5.49
Rot. Bonds9

About oxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate

oxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate (PubChem CID 158116368) has the molecular formula C25H34O6P+ and a molecular weight of 461.52 g/mol. Its IUPAC name is oxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Nameoxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate
PubChem CID158116368
Molecular FormulaC25H34O6P+
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Nameoxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate
SMILESCOc1cccc(OC)c1C(=O)C(C(=O)OCC(C)CC(C)(C)C)c1ccccc1.O=[PH2+]
InChIInChI=1S/C25H32O5.H2OP/c1-17(15-25(2,3)4)16-30-24(27)21(18-11-8-7-9-12-18)23(26)22-19(28-5)13-10-14-20(22)29-6;1-2/h7-14,17,21H,15-16H2,1-6H3;2H2/q;+1
InChIKeyAUNDXCJBSIVLGW-UHFFFAOYSA-N
XLogP5.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.49
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'}

Analyze oxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4,4-trimethylpentyl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 18514795
oxophosphanium;2,4,4-trimethylpentyl 3-oxo-2-phenyl-3-(2,4,6-trimethylphenyl)propanoate
CID 161323163
2,4,4-trimethylpentyl 3-(4-tert-butyl-2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18515291
ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 159475443
2-methylpropyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate;oxophosphanium
CID 160617997
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
oxophosphanium;propan-2-yl 3-(2-chloro-6-methoxyphenyl)-3-oxo-2-phenylpropanoate
CID 161276355
2-methylpropyl 3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoate
CID 18515031
propyl 2-(2,6-dimethoxybenzoyl)-4,6,6-trimethylheptanoate
CID 22183569
[(2,6-dimethoxybenzoyl)-[(2S)-2,4,4-trimethylpentyl]phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 26967458
(2,6-dimethoxybenzoyl) 2,6-dimethoxybenzoate;2,4,4-trimethylpentylphosphane
CID 146450949

Frequently Asked Questions

What is the IUPAC name of oxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate?
The IUPAC name of oxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate (CID 158116368) is oxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate.
What is the SMILES notation for oxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate?
The canonical SMILES for oxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate is COc1cccc(OC)c1C(=O)C(C(=O)OCC(C)CC(C)(C)C)c1ccccc1.O=[PH2+].
What is the InChIKey of oxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate?
The InChIKey is AUNDXCJBSIVLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O5.H2OP/c1-17(15-25(2,3)4)16-30-24(27)21(18-11-8-7-9-12-18)23(26)22-19(28-5)13-10-14-20(22)29-6;1-2/h7-14,17,21H,15-16H2,1-6H3;2H2/q;+1.
What are the key properties of oxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate?
oxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate has a molecular weight of 461.52 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxophosphanium;2,4,4-trimethylpentyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 158116368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).