[3-[(4-chloro-2-fluorophenoxy)methyl]cyclobutyl] 2-methyloctanoate

C20H28ClFO3 — CID 175015756

IUPAC[3-[(4-chloro-2-fluorophenoxy)methyl]cyclobutyl] 2-methyloctanoate
SMILESCCCCCCC(C)C(=O)OC1CC(COc2ccc(Cl)cc2F)C1
InChIInChI=1S/C20H28ClFO3/c1-3-4-5-6-7-14(2)20(23)25-17-10-15(11-17)13-24-19-9-8-16(21)12-18(19)22/h8-9,12,14-15,17H,3-7,10-11,13H2,1-2H3
InChIKeyUXODVAFVFVMLRK-UHFFFAOYSA-N
MW370.89 g/mol
LogP5.79
Rot. Bonds10

About [3-[(4-chloro-2-fluorophenoxy)methyl]cyclobutyl] 2-methyloctanoate

[3-[(4-chloro-2-fluorophenoxy)methyl]cyclobutyl] 2-methyloctanoate (PubChem CID 175015756) has the molecular formula C20H28ClFO3 and a molecular weight of 370.89 g/mol. Its IUPAC name is [3-[(4-chloro-2-fluorophenoxy)methyl]cyclobutyl] 2-methyloctanoate.

Molecular Properties

Compound Name[3-[(4-chloro-2-fluorophenoxy)methyl]cyclobutyl] 2-methyloctanoate
PubChem CID175015756
Molecular FormulaC20H28ClFO3
Molecular Weight370.89 g/mol
Exact Mass370.17
IUPAC Name[3-[(4-chloro-2-fluorophenoxy)methyl]cyclobutyl] 2-methyloctanoate
SMILESCCCCCCC(C)C(=O)OC1CC(COc2ccc(Cl)cc2F)C1
InChIInChI=1S/C20H28ClFO3/c1-3-4-5-6-7-14(2)20(23)25-17-10-15(11-17)13-24-19-9-8-16(21)12-18(19)22/h8-9,12,14-15,17H,3-7,10-11,13H2,1-2H3
InChIKeyUXODVAFVFVMLRK-UHFFFAOYSA-N
XLogP5.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.89
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-(2,4,6-trifluorophenoxy)cyclobutyl] 2-methyloctanoate
CID 175017915
[3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate
CID 74220966
4-chloro-1-(cyclobutylmethoxy)-2-fluorobenzene
CID 130161233
[4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 54073584
[4-[[4-(5-ethylpyrimidin-2-yl)-2-fluorophenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56633922
methyl 2-(4-chloro-2-fluoroanilino)hexanoate
CID 103247397
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56607354
1-(4-chloro-2-fluorophenoxy)propan-2-amine
CID 83396709
8-(2-amino-4-chlorophenoxy)-2-methyloctanoic acid;hydrochloride
CID 67314028
(2S)-2-methyloctadecanoyl chloride
CID 88703138
2-(2,4-dichlorophenoxy)acetic acid;octan-2-yl nitrite
CID 174751806

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chloro-2-fluorophenoxy)methyl]cyclobutyl] 2-methyloctanoate?
The IUPAC name of [3-[(4-chloro-2-fluorophenoxy)methyl]cyclobutyl] 2-methyloctanoate (CID 175015756) is [3-[(4-chloro-2-fluorophenoxy)methyl]cyclobutyl] 2-methyloctanoate.
What is the SMILES notation for [3-[(4-chloro-2-fluorophenoxy)methyl]cyclobutyl] 2-methyloctanoate?
The canonical SMILES for [3-[(4-chloro-2-fluorophenoxy)methyl]cyclobutyl] 2-methyloctanoate is CCCCCCC(C)C(=O)OC1CC(COc2ccc(Cl)cc2F)C1.
What is the InChIKey of [3-[(4-chloro-2-fluorophenoxy)methyl]cyclobutyl] 2-methyloctanoate?
The InChIKey is UXODVAFVFVMLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClFO3/c1-3-4-5-6-7-14(2)20(23)25-17-10-15(11-17)13-24-19-9-8-16(21)12-18(19)22/h8-9,12,14-15,17H,3-7,10-11,13H2,1-2H3.
What are the key properties of [3-[(4-chloro-2-fluorophenoxy)methyl]cyclobutyl] 2-methyloctanoate?
[3-[(4-chloro-2-fluorophenoxy)methyl]cyclobutyl] 2-methyloctanoate has a molecular weight of 370.89 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chloro-2-fluorophenoxy)methyl]cyclobutyl] 2-methyloctanoate is sourced from PubChem (CID 175015756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).