methyl 2-(2-chloro-4-fluorophenyl)-2-methoxypentanoate

C13H16ClFO3 — CID 67132435

IUPACmethyl 2-(2-chloro-4-fluorophenyl)-2-methoxypentanoate
SMILESCCCC(OC)(C(=O)OC)c1ccc(F)cc1Cl
InChIInChI=1S/C13H16ClFO3/c1-4-7-13(18-3,12(16)17-2)10-6-5-9(15)8-11(10)14/h5-6,8H,4,7H2,1-3H3
InChIKeyDCOGPEAPTRHKQG-UHFFFAOYSA-N
MW274.72 g/mol
LogP3.29
Rot. Bonds5

About methyl 2-(2-chloro-4-fluorophenyl)-2-methoxypentanoate

methyl 2-(2-chloro-4-fluorophenyl)-2-methoxypentanoate (PubChem CID 67132435) has the molecular formula C13H16ClFO3 and a molecular weight of 274.72 g/mol. Its IUPAC name is methyl 2-(2-chloro-4-fluorophenyl)-2-methoxypentanoate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-4-fluorophenyl)-2-methoxypentanoate
PubChem CID67132435
Molecular FormulaC13H16ClFO3
Molecular Weight274.72 g/mol
Exact Mass274.08
IUPAC Namemethyl 2-(2-chloro-4-fluorophenyl)-2-methoxypentanoate
SMILESCCCC(OC)(C(=O)OC)c1ccc(F)cc1Cl
InChIInChI=1S/C13H16ClFO3/c1-4-7-13(18-3,12(16)17-2)10-6-5-9(15)8-11(10)14/h5-6,8H,4,7H2,1-3H3
InChIKeyDCOGPEAPTRHKQG-UHFFFAOYSA-N
XLogP3.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 604963
Methyl 2-(4-chlorophenyl)-5-oxooxolane-2-carboxylate
CID 215111
2-(3-Chlorophenyl)-2-methoxyacetic acid
CID 416964
tert-Butyl 2-chloro-4-fluorobenzoate
CID 26986096
2-(2-Fluorophenyl)-2-methoxypropanoic acid
CID 61342923
(R)-2-(4-Chlorophenyl)-2-methoxyacetic Acid
CID 91196819
(2S)-2-(4-chlorophenyl)-2-methoxyacetic acid
CID 92298891
Methyl 2-(1-methoxy-1-oxo-2-phenylpropan-2-yl)oxy-2-methylpropanoate
CID 12282954
Methyl 2-[2-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]oxy-2-methylpropanoate
CID 12282956
2-[Carboxy-(4-chlorophenyl)-phenylmethoxy]-2-methylpropanoic acid
CID 12282957
5-(3-Chlorophenyl)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-one
CID 70682598
2-(3-Chlorophenyl)-3,3,3-trifluoro-2-methoxypropionic acid
CID 84738629

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-4-fluorophenyl)-2-methoxypentanoate?
The IUPAC name of methyl 2-(2-chloro-4-fluorophenyl)-2-methoxypentanoate (CID 67132435) is methyl 2-(2-chloro-4-fluorophenyl)-2-methoxypentanoate.
What is the SMILES notation for methyl 2-(2-chloro-4-fluorophenyl)-2-methoxypentanoate?
The canonical SMILES for methyl 2-(2-chloro-4-fluorophenyl)-2-methoxypentanoate is CCCC(OC)(C(=O)OC)c1ccc(F)cc1Cl.
What is the InChIKey of methyl 2-(2-chloro-4-fluorophenyl)-2-methoxypentanoate?
The InChIKey is DCOGPEAPTRHKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO3/c1-4-7-13(18-3,12(16)17-2)10-6-5-9(15)8-11(10)14/h5-6,8H,4,7H2,1-3H3.
What are the key properties of methyl 2-(2-chloro-4-fluorophenyl)-2-methoxypentanoate?
methyl 2-(2-chloro-4-fluorophenyl)-2-methoxypentanoate has a molecular weight of 274.72 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-4-fluorophenyl)-2-methoxypentanoate is sourced from PubChem (CID 67132435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).