methyl 2-[3-(4-chloro-3-fluorophenyl)cyclobutyl]acetate

C26H28Cl2F2O4 — CID 158333339

IUPACmethyl 2-[3-(4-chloro-3-fluorophenyl)cyclobutyl]acetate
SMILESCOC(=O)CC1CC(c2ccc(Cl)c(F)c2)C1.COC(=O)CC1CC(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/2C13H14ClFO2/c2*1-17-13(16)6-8-4-10(5-8)9-2-3-11(14)12(15)7-9/h2*2-3,7-8,10H,4-6H2,1H3
InChIKeyGQGVKXRKTMTGTE-UHFFFAOYSA-N
MW513.41 g/mol
LogP7.07
Rot. Bonds6

About methyl 2-[3-(4-chloro-3-fluorophenyl)cyclobutyl]acetate

methyl 2-[3-(4-chloro-3-fluorophenyl)cyclobutyl]acetate (PubChem CID 158333339) has the molecular formula C26H28Cl2F2O4 and a molecular weight of 513.41 g/mol. Its IUPAC name is methyl 2-[3-(4-chloro-3-fluorophenyl)cyclobutyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-chloro-3-fluorophenyl)cyclobutyl]acetate
PubChem CID158333339
Molecular FormulaC26H28Cl2F2O4
Molecular Weight513.41 g/mol
Exact Mass512.13
IUPAC Namemethyl 2-[3-(4-chloro-3-fluorophenyl)cyclobutyl]acetate
SMILESCOC(=O)CC1CC(c2ccc(Cl)c(F)c2)C1.COC(=O)CC1CC(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/2C13H14ClFO2/c2*1-17-13(16)6-8-4-10(5-8)9-2-3-11(14)12(15)7-9/h2*2-3,7-8,10H,4-6H2,1H3
InChIKeyGQGVKXRKTMTGTE-UHFFFAOYSA-N
XLogP7.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.41
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl bis(p-chlorophenyl)acetate
CID 346996
3-(4-Chlorophenyl)-3-(4-fluorophenyl)propanoic acid
CID 16394754
(3R,4R)-4-benzyl-3-[(4-chlorophenyl)methyl]oxolan-2-one
CID 137641030
ethyl (E)-2-acetyl-3,5-bis(4-chlorophenyl)-2-fluoropent-4-enoate
CID 132489153
2,2-Bis(4-chlorophenyl)ethanol-palmitic acid
CID 173284
Methyl 2-[(2-chlorophenyl)methyl]-3-(2-fluorophenyl)propanoate
CID 134943903
methyl (3R)-3-(4-chlorophenyl)-4-fluorobutanoate
CID 162412315
Butyl 2,2-bis(4-chlorophenyl)acetate
CID 347015
Methyl trans-4-(4-chlorophenyl)cyclohexanecarboxylate
CID 14794634
Benzeneacetic acid, 4-chloro-alpha-(4-chlorophenyl)-, ethyl ester
CID 101291
Methyl 3-(4-chlorophenyl)-4-cyano-4-(3-fluorophenyl)butanoate
CID 14838779
Methyl 3-(4-chlorophenyl)-4-cyano-4-(3,4-difluorophenyl)butanoate
CID 14838783

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-chloro-3-fluorophenyl)cyclobutyl]acetate?
The IUPAC name of methyl 2-[3-(4-chloro-3-fluorophenyl)cyclobutyl]acetate (CID 158333339) is methyl 2-[3-(4-chloro-3-fluorophenyl)cyclobutyl]acetate.
What is the SMILES notation for methyl 2-[3-(4-chloro-3-fluorophenyl)cyclobutyl]acetate?
The canonical SMILES for methyl 2-[3-(4-chloro-3-fluorophenyl)cyclobutyl]acetate is COC(=O)CC1CC(c2ccc(Cl)c(F)c2)C1.COC(=O)CC1CC(c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of methyl 2-[3-(4-chloro-3-fluorophenyl)cyclobutyl]acetate?
The InChIKey is GQGVKXRKTMTGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H14ClFO2/c2*1-17-13(16)6-8-4-10(5-8)9-2-3-11(14)12(15)7-9/h2*2-3,7-8,10H,4-6H2,1H3.
What are the key properties of methyl 2-[3-(4-chloro-3-fluorophenyl)cyclobutyl]acetate?
methyl 2-[3-(4-chloro-3-fluorophenyl)cyclobutyl]acetate has a molecular weight of 513.41 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-chloro-3-fluorophenyl)cyclobutyl]acetate is sourced from PubChem (CID 158333339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).