2-[2-(3-chlorophenoxy)ethoxy]oxane-4-carboxylic acid

C14H17ClO5 — CID 175749425

IUPAC2-[2-(3-chlorophenoxy)ethoxy]oxane-4-carboxylic acid
SMILESO=C(O)C1CCOC(OCCOc2cccc(Cl)c2)C1
InChIInChI=1S/C14H17ClO5/c15-11-2-1-3-12(9-11)18-6-7-20-13-8-10(14(16)17)4-5-19-13/h1-3,9-10,13H,4-8H2,(H,16,17)
InChIKeyMIAMSMKKQABTGL-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.57
Rot. Bonds6

About 2-[2-(3-chlorophenoxy)ethoxy]oxane-4-carboxylic acid

2-[2-(3-chlorophenoxy)ethoxy]oxane-4-carboxylic acid (PubChem CID 175749425) has the molecular formula C14H17ClO5 and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-[2-(3-chlorophenoxy)ethoxy]oxane-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-chlorophenoxy)ethoxy]oxane-4-carboxylic acid
PubChem CID175749425
Molecular FormulaC14H17ClO5
Molecular Weight300.74 g/mol
Exact Mass300.08
IUPAC Name2-[2-(3-chlorophenoxy)ethoxy]oxane-4-carboxylic acid
SMILESO=C(O)C1CCOC(OCCOc2cccc(Cl)c2)C1
InChIInChI=1S/C14H17ClO5/c15-11-2-1-3-12(9-11)18-6-7-20-13-8-10(14(16)17)4-5-19-13/h1-3,9-10,13H,4-8H2,(H,16,17)
InChIKeyMIAMSMKKQABTGL-UHFFFAOYSA-N
XLogP2.57
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-chlorophenoxy)ethoxy]oxane
CID 172730478
N-[2-(3-chlorophenoxy)ethyl]-N-ethyloxolane-3-carboxamide
CID 74249157
2-(3-chlorophenoxy)-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 91792621
CID 131885829
CID 131885829
4-[[2-(3-chlorophenoxy)acetyl]amino]cyclohexane-1-carboxylic acid
CID 60810176
2-[3-(3-chlorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 64814516
(2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 167816033
(2S)-2-[2-(3-chlorophenoxy)ethoxy]propanoic acid
CID 104876454
(1R,3R,4S)-N-[2-(3-chlorophenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide
CID 135097680
N-[2-(3-chlorophenoxy)ethyl]-N-methylpiperidine-4-carboxamide
CID 60938135
2-(2-phenoxyethoxy)oxane
CID 11736193
2-[2-(3-chlorophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895378

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenoxy)ethoxy]oxane-4-carboxylic acid?
The IUPAC name of 2-[2-(3-chlorophenoxy)ethoxy]oxane-4-carboxylic acid (CID 175749425) is 2-[2-(3-chlorophenoxy)ethoxy]oxane-4-carboxylic acid.
What is the SMILES notation for 2-[2-(3-chlorophenoxy)ethoxy]oxane-4-carboxylic acid?
The canonical SMILES for 2-[2-(3-chlorophenoxy)ethoxy]oxane-4-carboxylic acid is O=C(O)C1CCOC(OCCOc2cccc(Cl)c2)C1.
What is the InChIKey of 2-[2-(3-chlorophenoxy)ethoxy]oxane-4-carboxylic acid?
The InChIKey is MIAMSMKKQABTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO5/c15-11-2-1-3-12(9-11)18-6-7-20-13-8-10(14(16)17)4-5-19-13/h1-3,9-10,13H,4-8H2,(H,16,17).
What are the key properties of 2-[2-(3-chlorophenoxy)ethoxy]oxane-4-carboxylic acid?
2-[2-(3-chlorophenoxy)ethoxy]oxane-4-carboxylic acid has a molecular weight of 300.74 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenoxy)ethoxy]oxane-4-carboxylic acid is sourced from PubChem (CID 175749425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).