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

C22H29ClNO5+ — CID 170922381

IUPAC2-[2-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-hydroxyethyl(trimethyl)azanium
SMILESCC(C)(Oc1ccccc1C(=O)c1ccc(Cl)cc1)C(=O)O.C[N+](C)(C)CCO
InChIInChI=1S/C17H15ClO4.C5H14NO/c1-17(2,16(20)21)22-14-6-4-3-5-13(14)15(19)11-7-9-12(18)10-8-11;1-6(2,3)4-5-7/h3-10H,1-2H3,(H,20,21);7H,4-5H2,1-3H3/q;+1
InChIKeyNDVCPHPCCOMZCE-UHFFFAOYSA-N
MW422.93 g/mol
LogP3.50
Rot. Bonds7

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

2-[2-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-hydroxyethyl(trimethyl)azanium (PubChem CID 170922381) has the molecular formula C22H29ClNO5+ and a molecular weight of 422.93 g/mol. Its IUPAC name is 2-[2-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name2-[2-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-hydroxyethyl(trimethyl)azanium
PubChem CID170922381
Molecular FormulaC22H29ClNO5+
Molecular Weight422.93 g/mol
Exact Mass422.17
IUPAC Name2-[2-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-hydroxyethyl(trimethyl)azanium
SMILESCC(C)(Oc1ccccc1C(=O)c1ccc(Cl)cc1)C(=O)O.C[N+](C)(C)CCO
InChIInChI=1S/C17H15ClO4.C5H14NO/c1-17(2,16(20)21)22-14-6-4-3-5-13(14)15(19)11-7-9-12(18)10-8-11;1-6(2,3)4-5-7/h3-10H,1-2H3,(H,20,21);7H,4-5H2,1-3H3/q;+1
InChIKeyNDVCPHPCCOMZCE-UHFFFAOYSA-N
XLogP3.50
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate;2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-hydroxyethyl(trimethyl)azanium
CID 160866166
(4-chlorophenyl)-(2-propoxyphenyl)methanone
CID 104659114
[2-(1,1-dihydroxyethoxy)phenyl]-phenylmethanone
CID 139905658
CID 131878857
CID 131878857
(4-chlorophenyl)-(2-pyridin-2-yloxyphenyl)methanone
CID 132518040
2-acetyloxybenzoic acid;2-aminoacetic acid;2-hydroxyethyl(trimethyl)azanium
CID 121364923
1-[2-(4-chlorobenzoyl)phenyl]ethanone
CID 2800946
[2-[4-[4-[2-(4-chlorobenzoyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-chlorophenyl)methanone
CID 22633805
4-[2-[1,1-difluoro-2-(2-propoxyethoxy)ethoxy]benzoyl]benzoic acid
CID 140747939
(4-chlorophenyl)-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]methanone
CID 110168264
(2-ethoxyphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146005373
2-methyl-2-(2-methylsulfonylphenoxy)propanoic acid
CID 66887294

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of 2-[2-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-hydroxyethyl(trimethyl)azanium (CID 170922381) is 2-[2-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for 2-[2-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for 2-[2-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-hydroxyethyl(trimethyl)azanium is CC(C)(Oc1ccccc1C(=O)c1ccc(Cl)cc1)C(=O)O.C[N+](C)(C)CCO.
What is the InChIKey of 2-[2-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is NDVCPHPCCOMZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4.C5H14NO/c1-17(2,16(20)21)22-14-6-4-3-5-13(14)15(19)11-7-9-12(18)10-8-11;1-6(2,3)4-5-7/h3-10H,1-2H3,(H,20,21);7H,4-5H2,1-3H3/q;+1.
What are the key properties of 2-[2-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-hydroxyethyl(trimethyl)azanium?
2-[2-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 422.93 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 170922381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).