4-[(4-fluorophenoxy)methyl]oxane-4-carboxylic acid

C13H15FO4 — CID 97033966

IUPAC4-[(4-fluorophenoxy)methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(COc2ccc(F)cc2)CCOCC1
InChIInChI=1S/C13H15FO4/c14-10-1-3-11(4-2-10)18-9-13(12(15)16)5-7-17-8-6-13/h1-4H,5-9H2,(H,15,16)
InChIKeyHQEWPAIJCCRYAZ-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.09
Rot. Bonds4

About 4-[(4-fluorophenoxy)methyl]oxane-4-carboxylic acid

4-[(4-fluorophenoxy)methyl]oxane-4-carboxylic acid (PubChem CID 97033966) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is 4-[(4-fluorophenoxy)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(4-fluorophenoxy)methyl]oxane-4-carboxylic acid
PubChem CID97033966
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Name4-[(4-fluorophenoxy)methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(COc2ccc(F)cc2)CCOCC1
InChIInChI=1S/C13H15FO4/c14-10-1-3-11(4-2-10)18-9-13(12(15)16)5-7-17-8-6-13/h1-4H,5-9H2,(H,15,16)
InChIKeyHQEWPAIJCCRYAZ-UHFFFAOYSA-N
XLogP2.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(4-fluorophenoxy)methyl]oxane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-phenoxyethyl)oxane-4-carboxylic acid
CID 62907146
[4-[(4-fluorophenoxy)methyl]oxan-4-yl]methanamine
CID 117051089
3-[(4-fluorophenyl)methyl]oxolane-3-carboxylic acid
CID 62740795
1-[(4-methoxyphenoxy)methyl]cyclopentane-1-carboxylic acid
CID 82131438
1-[(4-chlorophenoxy)methyl]cyclopentane-1-carboxylic acid
CID 82132012
2-(4-fluorophenoxy)-N-[(4-methyloxan-4-yl)methyl]acetamide
CID 91914822
1-[(4-chlorophenoxy)methyl]cyclohexane-1-carboxylic acid
CID 82134215
1-(cyclopropanecarbonyl)-3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidine-3-carboxylic acid
CID 46213192
4-(aminomethyl)-N-[2-(4-fluorophenoxy)ethyl]-N-methyloxane-4-carboxamide
CID 120920103
4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542713
1-(4-chlorobenzoyl)-3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidine-3-carboxylic acid
CID 46213255
2-(4-fluorophenoxy)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]acetamide
CID 129397646

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenoxy)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(4-fluorophenoxy)methyl]oxane-4-carboxylic acid (CID 97033966) is 4-[(4-fluorophenoxy)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(4-fluorophenoxy)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(4-fluorophenoxy)methyl]oxane-4-carboxylic acid is O=C(O)C1(COc2ccc(F)cc2)CCOCC1.
What is the InChIKey of 4-[(4-fluorophenoxy)methyl]oxane-4-carboxylic acid?
The InChIKey is HQEWPAIJCCRYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c14-10-1-3-11(4-2-10)18-9-13(12(15)16)5-7-17-8-6-13/h1-4H,5-9H2,(H,15,16).
What are the key properties of 4-[(4-fluorophenoxy)methyl]oxane-4-carboxylic acid?
4-[(4-fluorophenoxy)methyl]oxane-4-carboxylic acid has a molecular weight of 254.26 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenoxy)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 97033966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).