2-[4-[4-(2-methylphenoxy)butanoylamino]oxan-4-yl]acetic acid

C18H25NO5 — CID 119215592

IUPAC2-[4-[4-(2-methylphenoxy)butanoylamino]oxan-4-yl]acetic acid
SMILESCc1ccccc1OCCCC(=O)NC1(CC(=O)O)CCOCC1
InChIInChI=1S/C18H25NO5/c1-14-5-2-3-6-15(14)24-10-4-7-16(20)19-18(13-17(21)22)8-11-23-12-9-18/h2-3,5-6H,4,7-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyGQAJDBCZQFFNRR-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.29
Rot. Bonds8

About 2-[4-[4-(2-methylphenoxy)butanoylamino]oxan-4-yl]acetic acid

2-[4-[4-(2-methylphenoxy)butanoylamino]oxan-4-yl]acetic acid (PubChem CID 119215592) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[4-[4-(2-methylphenoxy)butanoylamino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(2-methylphenoxy)butanoylamino]oxan-4-yl]acetic acid
PubChem CID119215592
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name2-[4-[4-(2-methylphenoxy)butanoylamino]oxan-4-yl]acetic acid
SMILESCc1ccccc1OCCCC(=O)NC1(CC(=O)O)CCOCC1
InChIInChI=1S/C18H25NO5/c1-14-5-2-3-6-15(14)24-10-4-7-16(20)19-18(13-17(21)22)8-11-23-12-9-18/h2-3,5-6H,4,7-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyGQAJDBCZQFFNRR-UHFFFAOYSA-N
XLogP2.29
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[4-(2-methylphenoxy)butanoylamino]cyclobutyl]acetic acid
CID 119218009
2-[4-[4-(4-acetylphenoxy)butanoylamino]oxan-4-yl]acetic acid
CID 119214907
2-[4-[3-(2-ethoxyphenyl)propanoylamino]oxan-4-yl]acetic acid
CID 75429127
2-[4-[(4-methyl-4-phenylpentanoyl)amino]oxan-4-yl]acetic acid
CID 120521448
2-[4-[6-(4-methoxyphenyl)hexanoylamino]oxan-4-yl]acetic acid
CID 119214832
1-[3-(2-methylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 81158517
2-[4-(3-phenylbutanoylamino)oxan-4-yl]acetic acid
CID 119214884
2-[4-[3-(4-ethylphenyl)propanoylamino]oxan-4-yl]acetic acid
CID 119215227
4-(2-methylphenoxy)-N-(2-methylphenyl)butanamide
CID 19173284
2-[1-[4-(2-phenylethoxy)butanoylamino]cyclobutyl]acetic acid
CID 119217192
2-[4-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]oxan-4-yl]acetic acid
CID 119215017
2-[1-[4-(4-fluorophenoxy)butanoylamino]cyclobutyl]acetic acid
CID 119217835

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methylphenoxy)butanoylamino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[4-(2-methylphenoxy)butanoylamino]oxan-4-yl]acetic acid (CID 119215592) is 2-[4-[4-(2-methylphenoxy)butanoylamino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(2-methylphenoxy)butanoylamino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(2-methylphenoxy)butanoylamino]oxan-4-yl]acetic acid is Cc1ccccc1OCCCC(=O)NC1(CC(=O)O)CCOCC1.
What is the InChIKey of 2-[4-[4-(2-methylphenoxy)butanoylamino]oxan-4-yl]acetic acid?
The InChIKey is GQAJDBCZQFFNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-14-5-2-3-6-15(14)24-10-4-7-16(20)19-18(13-17(21)22)8-11-23-12-9-18/h2-3,5-6H,4,7-13H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[4-[4-(2-methylphenoxy)butanoylamino]oxan-4-yl]acetic acid?
2-[4-[4-(2-methylphenoxy)butanoylamino]oxan-4-yl]acetic acid has a molecular weight of 335.40 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methylphenoxy)butanoylamino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119215592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).