2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate;2-hydroxyethyl(trimethyl)azanium

C22H28ClNO5 — CID 11350701

IUPAC2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate;2-hydroxyethyl(trimethyl)azanium
SMILESCC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)[O-].C[N+](C)(C)CCO
InChIInChI=1S/C17H15ClO4.C5H14NO/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11;1-6(2,3)4-5-7/h3-10H,1-2H3,(H,20,21);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyJWAZHODZSADEHB-UHFFFAOYSA-M
MW421.92 g/mol
LogP2.16
Rot. Bonds7

About 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate;2-hydroxyethyl(trimethyl)azanium

2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate;2-hydroxyethyl(trimethyl)azanium (PubChem CID 11350701) has the molecular formula C22H28ClNO5 and a molecular weight of 421.92 g/mol. Its IUPAC name is 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate;2-hydroxyethyl(trimethyl)azanium
PubChem CID11350701
Molecular FormulaC22H28ClNO5
Molecular Weight421.92 g/mol
Exact Mass421.17
IUPAC Name2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate;2-hydroxyethyl(trimethyl)azanium
SMILESCC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)[O-].C[N+](C)(C)CCO
InChIInChI=1S/C17H15ClO4.C5H14NO/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11;1-6(2,3)4-5-7/h3-10H,1-2H3,(H,20,21);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyJWAZHODZSADEHB-UHFFFAOYSA-M
XLogP2.16
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.92
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate;2-hydroxyethyl(trimethyl)azanium (CID 11350701) is 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate;2-hydroxyethyl(trimethyl)azanium is CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)[O-].C[N+](C)(C)CCO.
What is the InChIKey of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is JWAZHODZSADEHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15ClO4.C5H14NO/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11;1-6(2,3)4-5-7/h3-10H,1-2H3,(H,20,21);7H,4-5H2,1-3H3/q;+1/p-1.
What are the key properties of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate;2-hydroxyethyl(trimethyl)azanium?
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 421.92 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 11350701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).