methyl 2-[1-(2-bromo-4-chlorophenoxy)cyclobutyl]acetate

C13H14BrClO3 — CID 103272407

IUPACmethyl 2-[1-(2-bromo-4-chlorophenoxy)cyclobutyl]acetate
SMILESCOC(=O)CC1(Oc2ccc(Cl)cc2Br)CCC1
InChIInChI=1S/C13H14BrClO3/c1-17-12(16)8-13(5-2-6-13)18-11-4-3-9(15)7-10(11)14/h3-4,7H,2,5-6,8H2,1H3
InChIKeyQNYXAHCTWSGPJP-UHFFFAOYSA-N
MW333.61 g/mol
LogP3.97
Rot. Bonds4

About methyl 2-[1-(2-bromo-4-chlorophenoxy)cyclobutyl]acetate

methyl 2-[1-(2-bromo-4-chlorophenoxy)cyclobutyl]acetate (PubChem CID 103272407) has the molecular formula C13H14BrClO3 and a molecular weight of 333.61 g/mol. Its IUPAC name is methyl 2-[1-(2-bromo-4-chlorophenoxy)cyclobutyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2-bromo-4-chlorophenoxy)cyclobutyl]acetate
PubChem CID103272407
Molecular FormulaC13H14BrClO3
Molecular Weight333.61 g/mol
Exact Mass331.98
IUPAC Namemethyl 2-[1-(2-bromo-4-chlorophenoxy)cyclobutyl]acetate
SMILESCOC(=O)CC1(Oc2ccc(Cl)cc2Br)CCC1
InChIInChI=1S/C13H14BrClO3/c1-17-12(16)8-13(5-2-6-13)18-11-4-3-9(15)7-10(11)14/h3-4,7H,2,5-6,8H2,1H3
InChIKeyQNYXAHCTWSGPJP-UHFFFAOYSA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.61
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-(2-chloro-4-methylphenoxy)cyclobutyl]acetate
CID 103272729
methyl 2-[1-(4-chloronaphthalen-1-yl)oxycyclobutyl]acetate
CID 103272597
methyl 2-[1-(3-chloro-4-fluorophenoxy)cyclobutyl]acetate
CID 103272581
2-[1-(2,4-dibromophenoxy)cyclobutyl]acetic acid
CID 103272583
methyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43089216
methyl 2-[1-(5-chloroquinolin-8-yl)oxycyclobutyl]acetate
CID 103272401
methyl 2-[1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]cyclobutyl]acetate
CID 103272655
methyl 2-[1-[(2-bromophenyl)methoxy]cyclobutyl]acetate
CID 103272835
methyl 2-[1-[(4-bromophenyl)methoxy]cyclobutyl]acetate
CID 103272838
2-[1-(2-chloro-4-methylphenoxy)cyclobutyl]acetic acid
CID 103272730
methyl 2-[1-(4-carbamoyl-3-fluorophenoxy)cyclobutyl]acetate
CID 103272807
methyl 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]propanoate
CID 17401669

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-bromo-4-chlorophenoxy)cyclobutyl]acetate?
The IUPAC name of methyl 2-[1-(2-bromo-4-chlorophenoxy)cyclobutyl]acetate (CID 103272407) is methyl 2-[1-(2-bromo-4-chlorophenoxy)cyclobutyl]acetate.
What is the SMILES notation for methyl 2-[1-(2-bromo-4-chlorophenoxy)cyclobutyl]acetate?
The canonical SMILES for methyl 2-[1-(2-bromo-4-chlorophenoxy)cyclobutyl]acetate is COC(=O)CC1(Oc2ccc(Cl)cc2Br)CCC1.
What is the InChIKey of methyl 2-[1-(2-bromo-4-chlorophenoxy)cyclobutyl]acetate?
The InChIKey is QNYXAHCTWSGPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClO3/c1-17-12(16)8-13(5-2-6-13)18-11-4-3-9(15)7-10(11)14/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of methyl 2-[1-(2-bromo-4-chlorophenoxy)cyclobutyl]acetate?
methyl 2-[1-(2-bromo-4-chlorophenoxy)cyclobutyl]acetate has a molecular weight of 333.61 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-bromo-4-chlorophenoxy)cyclobutyl]acetate is sourced from PubChem (CID 103272407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).