1-[3-(3-chloro-4-ethoxyphenyl)oxetan-3-yl]ethanone

C13H15ClO3 — CID 116873724

IUPAC1-[3-(3-chloro-4-ethoxyphenyl)oxetan-3-yl]ethanone
SMILESCCOc1ccc(C2(C(C)=O)COC2)cc1Cl
InChIInChI=1S/C13H15ClO3/c1-3-17-12-5-4-10(6-11(12)14)13(9(2)15)7-16-8-13/h4-6H,3,7-8H2,1-2H3
InChIKeyCCLFUNVJSXEQQK-UHFFFAOYSA-N
MW254.71 g/mol
LogP2.60
Rot. Bonds4

About 1-[3-(3-chloro-4-ethoxyphenyl)oxetan-3-yl]ethanone

1-[3-(3-chloro-4-ethoxyphenyl)oxetan-3-yl]ethanone (PubChem CID 116873724) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-ethoxyphenyl)oxetan-3-yl]ethanone.

Molecular Properties

Compound Name1-[3-(3-chloro-4-ethoxyphenyl)oxetan-3-yl]ethanone
PubChem CID116873724
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name1-[3-(3-chloro-4-ethoxyphenyl)oxetan-3-yl]ethanone
SMILESCCOc1ccc(C2(C(C)=O)COC2)cc1Cl
InChIInChI=1S/C13H15ClO3/c1-3-17-12-5-4-10(6-11(12)14)13(9(2)15)7-16-8-13/h4-6H,3,7-8H2,1-2H3
InChIKeyCCLFUNVJSXEQQK-UHFFFAOYSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-ethoxy-4-methoxyphenyl)oxetane-3-carboxylic acid
CID 116989347
methyl 3-(3-ethoxy-4-methoxyphenyl)oxetane-3-carboxylate
CID 116989348
1-[3-(4-ethoxy-3-methylphenyl)oxetan-3-yl]propan-2-one
CID 116873822
1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione
CID 82287879
1-(4-ethoxy-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 82286246
1-[3-(4-ethylsulfanylphenyl)oxetan-3-yl]ethanone
CID 116873753
[1-(3-chloro-4-ethoxyphenyl)cyclopentyl]methanamine
CID 82499574
3-chloro-4-ethoxybenzoate
CID 6927202
1-amino-1-(3-chloro-4-ethoxyphenyl)propan-2-one
CID 116859678
3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride
CID 131846945
1-(3-ethoxy-4-methylphenyl)cyclopropane-1-carboxylic acid
CID 134547519
3-[[2-chloro-4-(1-isocyanatocyclopropyl)phenoxy]methyl]-3-methyloxetane
CID 117473984

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-4-ethoxyphenyl)oxetan-3-yl]ethanone?
The IUPAC name of 1-[3-(3-chloro-4-ethoxyphenyl)oxetan-3-yl]ethanone (CID 116873724) is 1-[3-(3-chloro-4-ethoxyphenyl)oxetan-3-yl]ethanone.
What is the SMILES notation for 1-[3-(3-chloro-4-ethoxyphenyl)oxetan-3-yl]ethanone?
The canonical SMILES for 1-[3-(3-chloro-4-ethoxyphenyl)oxetan-3-yl]ethanone is CCOc1ccc(C2(C(C)=O)COC2)cc1Cl.
What is the InChIKey of 1-[3-(3-chloro-4-ethoxyphenyl)oxetan-3-yl]ethanone?
The InChIKey is CCLFUNVJSXEQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-3-17-12-5-4-10(6-11(12)14)13(9(2)15)7-16-8-13/h4-6H,3,7-8H2,1-2H3.
What are the key properties of 1-[3-(3-chloro-4-ethoxyphenyl)oxetan-3-yl]ethanone?
1-[3-(3-chloro-4-ethoxyphenyl)oxetan-3-yl]ethanone has a molecular weight of 254.71 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-4-ethoxyphenyl)oxetan-3-yl]ethanone is sourced from PubChem (CID 116873724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).