4-[3-chloro-4-(oxetan-3-yloxy)phenyl]butanoic acid

C13H15ClO4 — CID 117429756

IUPAC4-[3-chloro-4-(oxetan-3-yloxy)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OC2COC2)c(Cl)c1
InChIInChI=1S/C13H15ClO4/c14-11-6-9(2-1-3-13(15)16)4-5-12(11)18-10-7-17-8-10/h4-6,10H,1-3,7-8H2,(H,15,16)
InChIKeyCFVUXIXFDPWOJU-UHFFFAOYSA-N
MW270.71 g/mol
LogP2.52
Rot. Bonds6

About 4-[3-chloro-4-(oxetan-3-yloxy)phenyl]butanoic acid

4-[3-chloro-4-(oxetan-3-yloxy)phenyl]butanoic acid (PubChem CID 117429756) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is 4-[3-chloro-4-(oxetan-3-yloxy)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-(oxetan-3-yloxy)phenyl]butanoic acid
PubChem CID117429756
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name4-[3-chloro-4-(oxetan-3-yloxy)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OC2COC2)c(Cl)c1
InChIInChI=1S/C13H15ClO4/c14-11-6-9(2-1-3-13(15)16)4-5-12(11)18-10-7-17-8-10/h4-6,10H,1-3,7-8H2,(H,15,16)
InChIKeyCFVUXIXFDPWOJU-UHFFFAOYSA-N
XLogP2.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]butanoic acid
CID 117449997
3-[3-chloro-4-(thietan-3-yloxy)phenyl]propanoic acid
CID 117434667
2-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid
CID 117431915
3-[3-chloro-4-(oxolan-3-yloxy)phenyl]propan-1-amine
CID 115005382
6-(3,4-dichlorophenyl)hexanoic acid
CID 43446941
3-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid
CID 117431954
3-amino-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]propan-1-one
CID 115005377
4-[4-(oxan-3-yloxy)phenyl]butanoic acid
CID 117415300
4-[3-(oxan-3-yloxy)phenyl]butanoic acid
CID 117415298
(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidine-2-carboxylic acid
CID 25005854
4-(4-chloro-3-methoxyphenyl)butanoic acid
CID 83710715
2-[1-[3-chloro-4-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid
CID 117495625

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(oxetan-3-yloxy)phenyl]butanoic acid?
The IUPAC name of 4-[3-chloro-4-(oxetan-3-yloxy)phenyl]butanoic acid (CID 117429756) is 4-[3-chloro-4-(oxetan-3-yloxy)phenyl]butanoic acid.
What is the SMILES notation for 4-[3-chloro-4-(oxetan-3-yloxy)phenyl]butanoic acid?
The canonical SMILES for 4-[3-chloro-4-(oxetan-3-yloxy)phenyl]butanoic acid is O=C(O)CCCc1ccc(OC2COC2)c(Cl)c1.
What is the InChIKey of 4-[3-chloro-4-(oxetan-3-yloxy)phenyl]butanoic acid?
The InChIKey is CFVUXIXFDPWOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c14-11-6-9(2-1-3-13(15)16)4-5-12(11)18-10-7-17-8-10/h4-6,10H,1-3,7-8H2,(H,15,16).
What are the key properties of 4-[3-chloro-4-(oxetan-3-yloxy)phenyl]butanoic acid?
4-[3-chloro-4-(oxetan-3-yloxy)phenyl]butanoic acid has a molecular weight of 270.71 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(oxetan-3-yloxy)phenyl]butanoic acid is sourced from PubChem (CID 117429756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).