[3-chloro-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;diethoxy(oxo)phosphanium

C17H27ClO6P+ — CID 18320550

IUPAC[3-chloro-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;diethoxy(oxo)phosphanium
SMILESCCO[P+](=O)OCC.COCc1cc(Cl)cc(OC(=O)C(C)(C)C)c1
InChIInChI=1S/C13H17ClO3.C4H10O3P/c1-13(2,3)12(15)17-11-6-9(8-16-4)5-10(14)7-11;1-3-6-8(5)7-4-2/h5-7H,8H2,1-4H3;3-4H2,1-2H3/q;+1
InChIKeyGTAWHPYNNZCBCF-UHFFFAOYSA-N
MW393.82 g/mol
LogP5.15
Rot. Bonds7

About [3-chloro-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;diethoxy(oxo)phosphanium

[3-chloro-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;diethoxy(oxo)phosphanium (PubChem CID 18320550) has the molecular formula C17H27ClO6P+ and a molecular weight of 393.82 g/mol. Its IUPAC name is [3-chloro-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;diethoxy(oxo)phosphanium.

Molecular Properties

Compound Name[3-chloro-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;diethoxy(oxo)phosphanium
PubChem CID18320550
Molecular FormulaC17H27ClO6P+
Molecular Weight393.82 g/mol
Exact Mass393.12
IUPAC Name[3-chloro-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;diethoxy(oxo)phosphanium
SMILESCCO[P+](=O)OCC.COCc1cc(Cl)cc(OC(=O)C(C)(C)C)c1
InChIInChI=1S/C13H17ClO3.C4H10O3P/c1-13(2,3)12(15)17-11-6-9(8-16-4)5-10(14)7-11;1-3-6-8(5)7-4-2/h5-7H,8H2,1-4H3;3-4H2,1-2H3/q;+1
InChIKeyGTAWHPYNNZCBCF-UHFFFAOYSA-N
XLogP5.15
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.82
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;diethoxy(oxo)phosphanium?
The IUPAC name of [3-chloro-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;diethoxy(oxo)phosphanium (CID 18320550) is [3-chloro-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;diethoxy(oxo)phosphanium.
What is the SMILES notation for [3-chloro-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;diethoxy(oxo)phosphanium?
The canonical SMILES for [3-chloro-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;diethoxy(oxo)phosphanium is CCO[P+](=O)OCC.COCc1cc(Cl)cc(OC(=O)C(C)(C)C)c1.
What is the InChIKey of [3-chloro-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;diethoxy(oxo)phosphanium?
The InChIKey is GTAWHPYNNZCBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3.C4H10O3P/c1-13(2,3)12(15)17-11-6-9(8-16-4)5-10(14)7-11;1-3-6-8(5)7-4-2/h5-7H,8H2,1-4H3;3-4H2,1-2H3/q;+1.
What are the key properties of [3-chloro-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;diethoxy(oxo)phosphanium?
[3-chloro-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;diethoxy(oxo)phosphanium has a molecular weight of 393.82 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;diethoxy(oxo)phosphanium is sourced from PubChem (CID 18320550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).