3-(4-chlorophenoxy)-2-(oxan-4-yl)propanoic acid

C14H17ClO4 — CID 117239787

IUPAC3-(4-chlorophenoxy)-2-(oxan-4-yl)propanoic acid
SMILESO=C(O)C(COc1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C14H17ClO4/c15-11-1-3-12(4-2-11)19-9-13(14(16)17)10-5-7-18-8-6-10/h1-4,10,13H,5-9H2,(H,16,17)
InChIKeyKCLURKWKGCPWBD-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.85
Rot. Bonds5

About 3-(4-chlorophenoxy)-2-(oxan-4-yl)propanoic acid

3-(4-chlorophenoxy)-2-(oxan-4-yl)propanoic acid (PubChem CID 117239787) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)-2-(oxan-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenoxy)-2-(oxan-4-yl)propanoic acid
PubChem CID117239787
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Name3-(4-chlorophenoxy)-2-(oxan-4-yl)propanoic acid
SMILESO=C(O)C(COc1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C14H17ClO4/c15-11-1-3-12(4-2-11)19-9-13(14(16)17)10-5-7-18-8-6-10/h1-4,10,13H,5-9H2,(H,16,17)
InChIKeyKCLURKWKGCPWBD-UHFFFAOYSA-N
XLogP2.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenoxy)-2-cyclobutylpropanoic acid
CID 117245736
3-(4-chlorophenoxy)-2-(oxolan-3-yl)propan-1-ol
CID 117237923
methyl 3-(4-hydroxyphenoxy)-2-(oxan-4-yl)propanoate
CID 117239792
3-(4-methoxyphenoxy)-2-piperidin-4-ylpropanoic acid
CID 117239821
3-(4-methylphenoxy)-2-piperidin-4-ylpropanoic acid
CID 117239808
2-(1,1-dioxothian-4-yl)-3-(4-hydroxyphenoxy)propanoic acid
CID 117239796
2-(1,1-dioxothian-4-yl)-3-phenoxypropanoic acid
CID 117239668
2-(1-ethylpiperidin-4-yl)-3-(4-hydroxyphenoxy)propanoic acid
CID 117239836
(2S)-3-(4-chlorophenoxy)-2-methylpropanoic acid
CID 10353214
1-(oxan-4-yl)-2-phenoxyethanol
CID 63936275
methyl 3-(4-hydroxyphenoxy)-2-(oxolan-3-yl)propanoate
CID 117238402
(1R)-N-[2-(4-chlorophenoxy)ethyl]-1-(oxan-4-yl)ethanamine
CID 97230820

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)-2-(oxan-4-yl)propanoic acid?
The IUPAC name of 3-(4-chlorophenoxy)-2-(oxan-4-yl)propanoic acid (CID 117239787) is 3-(4-chlorophenoxy)-2-(oxan-4-yl)propanoic acid.
What is the SMILES notation for 3-(4-chlorophenoxy)-2-(oxan-4-yl)propanoic acid?
The canonical SMILES for 3-(4-chlorophenoxy)-2-(oxan-4-yl)propanoic acid is O=C(O)C(COc1ccc(Cl)cc1)C1CCOCC1.
What is the InChIKey of 3-(4-chlorophenoxy)-2-(oxan-4-yl)propanoic acid?
The InChIKey is KCLURKWKGCPWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c15-11-1-3-12(4-2-11)19-9-13(14(16)17)10-5-7-18-8-6-10/h1-4,10,13H,5-9H2,(H,16,17).
What are the key properties of 3-(4-chlorophenoxy)-2-(oxan-4-yl)propanoic acid?
3-(4-chlorophenoxy)-2-(oxan-4-yl)propanoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)-2-(oxan-4-yl)propanoic acid is sourced from PubChem (CID 117239787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).