3-(2-chloro-4-methoxyphenyl)oxetane-3-carboxylic acid

C11H11ClO4 — CID 116871779

IUPAC3-(2-chloro-4-methoxyphenyl)oxetane-3-carboxylic acid
SMILESCOc1ccc(C2(C(=O)O)COC2)c(Cl)c1
InChIInChI=1S/C11H11ClO4/c1-15-7-2-3-8(9(12)4-7)11(10(13)14)5-16-6-11/h2-4H,5-6H2,1H3,(H,13,14)
InChIKeyDABKMYBBSIYKMM-UHFFFAOYSA-N
MW242.66 g/mol
LogP1.70
Rot. Bonds3

About 3-(2-chloro-4-methoxyphenyl)oxetane-3-carboxylic acid

3-(2-chloro-4-methoxyphenyl)oxetane-3-carboxylic acid (PubChem CID 116871779) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is 3-(2-chloro-4-methoxyphenyl)oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloro-4-methoxyphenyl)oxetane-3-carboxylic acid
PubChem CID116871779
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name3-(2-chloro-4-methoxyphenyl)oxetane-3-carboxylic acid
SMILESCOc1ccc(C2(C(=O)O)COC2)c(Cl)c1
InChIInChI=1S/C11H11ClO4/c1-15-7-2-3-8(9(12)4-7)11(10(13)14)5-16-6-11/h2-4H,5-6H2,1H3,(H,13,14)
InChIKeyDABKMYBBSIYKMM-UHFFFAOYSA-N
XLogP1.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-methoxynaphthalen-2-yl)oxetane-3-carboxylic acid
CID 116871824
[1-[3-(2-chloro-4-methoxyphenyl)oxetan-3-yl]cyclopropyl]methanol
CID 116874743
1-(2-chloro-4-methoxyphenyl)cyclobutane-1-carbohydrazide
CID 116844322
1-[3-(2-chloro-4-methoxyphenyl)oxetan-3-yl]ethanamine
CID 116869379
3-(2-methoxy-4-propan-2-ylphenyl)oxetane-3-carboxylic acid
CID 116871772
N-[[3-(2-chloro-4-methoxyphenyl)oxetan-3-yl]methyl]cyclopropanamine
CID 116870658
1-[(2-chloro-4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 115181821
1-(2-formyl-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117313804
1-(3-chloro-2-fluoro-5-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117363591
1-(3-chloro-5-methoxy-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117390007
[3-[amino-(2-chloro-4-methoxyphenyl)methyl]oxetan-3-yl]methanol
CID 116944825
1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 105424298

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methoxyphenyl)oxetane-3-carboxylic acid?
The IUPAC name of 3-(2-chloro-4-methoxyphenyl)oxetane-3-carboxylic acid (CID 116871779) is 3-(2-chloro-4-methoxyphenyl)oxetane-3-carboxylic acid.
What is the SMILES notation for 3-(2-chloro-4-methoxyphenyl)oxetane-3-carboxylic acid?
The canonical SMILES for 3-(2-chloro-4-methoxyphenyl)oxetane-3-carboxylic acid is COc1ccc(C2(C(=O)O)COC2)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methoxyphenyl)oxetane-3-carboxylic acid?
The InChIKey is DABKMYBBSIYKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c1-15-7-2-3-8(9(12)4-7)11(10(13)14)5-16-6-11/h2-4H,5-6H2,1H3,(H,13,14).
What are the key properties of 3-(2-chloro-4-methoxyphenyl)oxetane-3-carboxylic acid?
3-(2-chloro-4-methoxyphenyl)oxetane-3-carboxylic acid has a molecular weight of 242.66 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methoxyphenyl)oxetane-3-carboxylic acid is sourced from PubChem (CID 116871779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).