4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid

C15H17ClFNO5 — CID 120542713

IUPAC4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(COc1ccc(F)cc1Cl)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H17ClFNO5/c16-11-7-10(17)1-2-12(11)23-8-13(19)18-9-15(14(20)21)3-5-22-6-4-15/h1-2,7H,3-6,8-9H2,(H,18,19)(H,20,21)
InChIKeyOKODOGOABPUGMV-UHFFFAOYSA-N
MW345.75 g/mol
LogP1.86
Rot. Bonds6

About 4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid

4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542713) has the molecular formula C15H17ClFNO5 and a molecular weight of 345.75 g/mol. Its IUPAC name is 4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120542713
Molecular FormulaC15H17ClFNO5
Molecular Weight345.75 g/mol
Exact Mass345.08
IUPAC Name4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(COc1ccc(F)cc1Cl)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H17ClFNO5/c16-11-7-10(17)1-2-12(11)23-8-13(19)18-9-15(14(20)21)3-5-22-6-4-15/h1-2,7H,3-6,8-9H2,(H,18,19)(H,20,21)
InChIKeyOKODOGOABPUGMV-UHFFFAOYSA-N
XLogP1.86
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.75
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-(2-chlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541780
4-[[[2-(3,4-dichlorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542782
2-(2-chloro-4-fluorophenoxy)-N-[(1-hydroxycyclohexyl)methyl]acetamide
CID 64868038
2-(2-chloro-4-fluorophenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 35161239
2-(2-chloro-4-fluorophenoxy)-N-[3-(methylamino)propyl]acetamide
CID 119429515
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 52739663
methyl 4-[[[2-(2-chloro-4-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylate
CID 122136775
2-(2-chloro-4-fluorophenoxy)-N-(2-chloroprop-2-enyl)acetamide
CID 115636624
4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 115438203
4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541823
2-(2-chloro-4-fluorophenoxy)-N-[(4-fluorophenyl)methyl]acetamide
CID 9427637
2-(2-chloro-4-fluorophenoxy)-N-propylacetamide
CID 60624592

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid (CID 120542713) is 4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid is O=C(COc1ccc(F)cc1Cl)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is OKODOGOABPUGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO5/c16-11-7-10(17)1-2-12(11)23-8-13(19)18-9-15(14(20)21)3-5-22-6-4-15/h1-2,7H,3-6,8-9H2,(H,18,19)(H,20,21).
What are the key properties of 4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 345.75 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).