3-[4-methoxy-3-(oxan-4-yloxy)phenyl]-2-methylpropanoic acid

C16H22O5 — CID 117474871

IUPAC3-[4-methoxy-3-(oxan-4-yloxy)phenyl]-2-methylpropanoic acid
SMILESCOc1ccc(CC(C)C(=O)O)cc1OC1CCOCC1
InChIInChI=1S/C16H22O5/c1-11(16(17)18)9-12-3-4-14(19-2)15(10-12)21-13-5-7-20-8-6-13/h3-4,10-11,13H,5-9H2,1-2H3,(H,17,18)
InChIKeyUNTUZWQNJPOKLK-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.52
Rot. Bonds6

About 3-[4-methoxy-3-(oxan-4-yloxy)phenyl]-2-methylpropanoic acid

3-[4-methoxy-3-(oxan-4-yloxy)phenyl]-2-methylpropanoic acid (PubChem CID 117474871) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[4-methoxy-3-(oxan-4-yloxy)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-(oxan-4-yloxy)phenyl]-2-methylpropanoic acid
PubChem CID117474871
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name3-[4-methoxy-3-(oxan-4-yloxy)phenyl]-2-methylpropanoic acid
SMILESCOc1ccc(CC(C)C(=O)O)cc1OC1CCOCC1
InChIInChI=1S/C16H22O5/c1-11(16(17)18)9-12-3-4-14(19-2)15(10-12)21-13-5-7-20-8-6-13/h3-4,10-11,13H,5-9H2,1-2H3,(H,17,18)
InChIKeyUNTUZWQNJPOKLK-UHFFFAOYSA-N
XLogP2.52
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-methoxy-3-(oxetan-3-yloxy)phenyl]-2-methylpropanoic acid
CID 117419672
3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-methylpropanoic acid
CID 117473404
3-(3-chloro-4-cyclobutyloxyphenyl)-2-methylpropanoic acid
CID 117425393
3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-2-methylpropanoic acid
CID 117453816
4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]butanoic acid
CID 117449997
3-(3-cyclohexyl-4-methoxyphenyl)-2-methylpropanoic acid
CID 117442816
4-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane
CID 117412382
N-[[4-methoxy-3-(oxan-4-yloxy)phenyl]methyl]propan-1-amine
CID 63934986
methyl 2-hydroxy-2-[4-methoxy-3-(oxan-4-yloxy)phenyl]acetate
CID 117477504
3-amino-2-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid
CID 117475989
ethyl 2-hydroxy-2-[4-methoxy-3-(oxan-4-yloxy)phenyl]acetate
CID 117495301
2-(3-cyclobutyloxy-4-methoxyphenyl)propanoic acid
CID 117378818

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(oxan-4-yloxy)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-methoxy-3-(oxan-4-yloxy)phenyl]-2-methylpropanoic acid (CID 117474871) is 3-[4-methoxy-3-(oxan-4-yloxy)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-methoxy-3-(oxan-4-yloxy)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-methoxy-3-(oxan-4-yloxy)phenyl]-2-methylpropanoic acid is COc1ccc(CC(C)C(=O)O)cc1OC1CCOCC1.
What is the InChIKey of 3-[4-methoxy-3-(oxan-4-yloxy)phenyl]-2-methylpropanoic acid?
The InChIKey is UNTUZWQNJPOKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-11(16(17)18)9-12-3-4-14(19-2)15(10-12)21-13-5-7-20-8-6-13/h3-4,10-11,13H,5-9H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-methoxy-3-(oxan-4-yloxy)phenyl]-2-methylpropanoic acid?
3-[4-methoxy-3-(oxan-4-yloxy)phenyl]-2-methylpropanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(oxan-4-yloxy)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 117474871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).