4-[2-(3-chlorophenoxy)ethyl]morpholin-4-ium;2-hydroxy-2-oxoacetate

C14H18ClNO6 — CID 44657389

IUPAC4-[2-(3-chlorophenoxy)ethyl]morpholin-4-ium;2-hydroxy-2-oxoacetate
SMILESClc1cccc(OCC[NH+]2CCOCC2)c1.O=C([O-])C(=O)O
InChIInChI=1S/C12H16ClNO2.C2H2O4/c13-11-2-1-3-12(10-11)16-9-6-14-4-7-15-8-5-14;3-1(4)2(5)6/h1-3,10H,4-9H2;(H,3,4)(H,5,6)
InChIKeyMNCKHURFHFLVEG-UHFFFAOYSA-N
MW331.75 g/mol
LogP-1.55
Rot. Bonds4

About 4-[2-(3-chlorophenoxy)ethyl]morpholin-4-ium;2-hydroxy-2-oxoacetate

4-[2-(3-chlorophenoxy)ethyl]morpholin-4-ium;2-hydroxy-2-oxoacetate (PubChem CID 44657389) has the molecular formula C14H18ClNO6 and a molecular weight of 331.75 g/mol. Its IUPAC name is 4-[2-(3-chlorophenoxy)ethyl]morpholin-4-ium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name4-[2-(3-chlorophenoxy)ethyl]morpholin-4-ium;2-hydroxy-2-oxoacetate
PubChem CID44657389
Molecular FormulaC14H18ClNO6
Molecular Weight331.75 g/mol
Exact Mass331.08
IUPAC Name4-[2-(3-chlorophenoxy)ethyl]morpholin-4-ium;2-hydroxy-2-oxoacetate
SMILESClc1cccc(OCC[NH+]2CCOCC2)c1.O=C([O-])C(=O)O
InChIInChI=1S/C12H16ClNO2.C2H2O4/c13-11-2-1-3-12(10-11)16-9-6-14-4-7-15-8-5-14;3-1(4)2(5)6/h1-3,10H,4-9H2;(H,3,4)(H,5,6)
InChIKeyMNCKHURFHFLVEG-UHFFFAOYSA-N
XLogP-1.55
TPSA100.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.75
LogP ≤ 5-1.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-chlorophenoxy)propyl]morpholin-4-ium chloride
CID 110175302
2-(2-morpholin-4-ium-4-ylethoxycarbonyl)benzoate
CID 6942487
3-(2-piperidin-1-ium-1-ylethoxy)benzoate
CID 42258988
CID 131885829
CID 131885829
4-[2-[2-(3-bromophenoxy)ethoxy]ethyl]morpholin-4-ium
CID 2296505
4-[2-(4-chloro-2-methylphenoxy)ethyl]morpholin-4-ium
CID 7460476
methyl N-[2-(3-chlorophenoxy)ethyl]carbamate
CID 14496172
lithium 2-(3-chlorophenoxy)acetate
CID 19205694
4-[2-(3-chlorophenoxy)ethoxy]oxane
CID 172730478
4-[3-[3-[(2S)-butan-2-yl]oxyphenoxy]propyl]morpholin-4-ium
CID 7379563
1-chloro-3-(3-phenoxypropoxy)benzene
CID 60665433
3-(3-chlorophenoxy)propanamide
CID 23512799

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenoxy)ethyl]morpholin-4-ium;2-hydroxy-2-oxoacetate?
The IUPAC name of 4-[2-(3-chlorophenoxy)ethyl]morpholin-4-ium;2-hydroxy-2-oxoacetate (CID 44657389) is 4-[2-(3-chlorophenoxy)ethyl]morpholin-4-ium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 4-[2-(3-chlorophenoxy)ethyl]morpholin-4-ium;2-hydroxy-2-oxoacetate?
The canonical SMILES for 4-[2-(3-chlorophenoxy)ethyl]morpholin-4-ium;2-hydroxy-2-oxoacetate is Clc1cccc(OCC[NH+]2CCOCC2)c1.O=C([O-])C(=O)O.
What is the InChIKey of 4-[2-(3-chlorophenoxy)ethyl]morpholin-4-ium;2-hydroxy-2-oxoacetate?
The InChIKey is MNCKHURFHFLVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2.C2H2O4/c13-11-2-1-3-12(10-11)16-9-6-14-4-7-15-8-5-14;3-1(4)2(5)6/h1-3,10H,4-9H2;(H,3,4)(H,5,6).
What are the key properties of 4-[2-(3-chlorophenoxy)ethyl]morpholin-4-ium;2-hydroxy-2-oxoacetate?
4-[2-(3-chlorophenoxy)ethyl]morpholin-4-ium;2-hydroxy-2-oxoacetate has a molecular weight of 331.75 g/mol, XLogP of -1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorophenoxy)ethyl]morpholin-4-ium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 44657389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).