2-[4-[2-(3-acetylphenoxy)propanoylamino]oxan-4-yl]acetic acid

C18H23NO6 — CID 119215806

IUPAC2-[4-[2-(3-acetylphenoxy)propanoylamino]oxan-4-yl]acetic acid
SMILESCC(=O)c1cccc(OC(C)C(=O)NC2(CC(=O)O)CCOCC2)c1
InChIInChI=1S/C18H23NO6/c1-12(20)14-4-3-5-15(10-14)25-13(2)17(23)19-18(11-16(21)22)6-8-24-9-7-18/h3-5,10,13H,6-9,11H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyXDESARNBOLUTQD-UHFFFAOYSA-N
MW349.38 g/mol
LogP1.80
Rot. Bonds7

About 2-[4-[2-(3-acetylphenoxy)propanoylamino]oxan-4-yl]acetic acid

2-[4-[2-(3-acetylphenoxy)propanoylamino]oxan-4-yl]acetic acid (PubChem CID 119215806) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is 2-[4-[2-(3-acetylphenoxy)propanoylamino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(3-acetylphenoxy)propanoylamino]oxan-4-yl]acetic acid
PubChem CID119215806
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name2-[4-[2-(3-acetylphenoxy)propanoylamino]oxan-4-yl]acetic acid
SMILESCC(=O)c1cccc(OC(C)C(=O)NC2(CC(=O)O)CCOCC2)c1
InChIInChI=1S/C18H23NO6/c1-12(20)14-4-3-5-15(10-14)25-13(2)17(23)19-18(11-16(21)22)6-8-24-9-7-18/h3-5,10,13H,6-9,11H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyXDESARNBOLUTQD-UHFFFAOYSA-N
XLogP1.80
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-(4-bromophenoxy)propanoylamino]oxan-4-yl]acetic acid
CID 119214918
2-[1-[2-(3-fluorophenoxy)propanoylamino]cyclobutyl]acetic acid
CID 79844671
1-[2-(3-acetylphenoxy)propanoylamino]cyclohexane-1-carboxylic acid
CID 119113818
2-[4-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]oxan-4-yl]acetic acid
CID 119215134
2-[4-[4-(4-acetylphenoxy)butanoylamino]oxan-4-yl]acetic acid
CID 119214907
2-(3-acetylphenoxy)-N-(2-phenylpropyl)propanamide
CID 51141698
2-(3-acetylphenoxy)-N-(2-aminoethyl)propanamide;hydrochloride
CID 119382393
methyl 2-(3-acetylphenoxy)propanoate
CID 60643105
2-(3-acetylphenoxy)-N-[2-(ethylamino)ethyl]propanamide
CID 119505122
2-(3-acetylphenoxy)-N-(2-methylbutan-2-yl)propanamide
CID 43112351
2-[4-[(3-nitrobenzoyl)amino]oxan-4-yl]acetic acid
CID 119214767
2-[4-[(3,4-diethoxybenzoyl)amino]oxan-4-yl]acetic acid
CID 119214727

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-acetylphenoxy)propanoylamino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[2-(3-acetylphenoxy)propanoylamino]oxan-4-yl]acetic acid (CID 119215806) is 2-[4-[2-(3-acetylphenoxy)propanoylamino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(3-acetylphenoxy)propanoylamino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(3-acetylphenoxy)propanoylamino]oxan-4-yl]acetic acid is CC(=O)c1cccc(OC(C)C(=O)NC2(CC(=O)O)CCOCC2)c1.
What is the InChIKey of 2-[4-[2-(3-acetylphenoxy)propanoylamino]oxan-4-yl]acetic acid?
The InChIKey is XDESARNBOLUTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6/c1-12(20)14-4-3-5-15(10-14)25-13(2)17(23)19-18(11-16(21)22)6-8-24-9-7-18/h3-5,10,13H,6-9,11H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 2-[4-[2-(3-acetylphenoxy)propanoylamino]oxan-4-yl]acetic acid?
2-[4-[2-(3-acetylphenoxy)propanoylamino]oxan-4-yl]acetic acid has a molecular weight of 349.38 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-acetylphenoxy)propanoylamino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119215806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).