methyl 3-(5-ethyl-3-methylimidazol-4-yl)-5-fluorobenzoate

C14H15FN2O2 — CID 164527687

IUPACmethyl 3-(5-ethyl-3-methylimidazol-4-yl)-5-fluorobenzoate
SMILESCCc1ncn(C)c1-c1cc(F)cc(C(=O)OC)c1
InChIInChI=1S/C14H15FN2O2/c1-4-12-13(17(2)8-16-12)9-5-10(14(18)19-3)7-11(15)6-9/h5-8H,4H2,1-3H3
InChIKeyUIEWMVXQZDPBHI-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.58
Rot. Bonds3

About methyl 3-(5-ethyl-3-methylimidazol-4-yl)-5-fluorobenzoate

methyl 3-(5-ethyl-3-methylimidazol-4-yl)-5-fluorobenzoate (PubChem CID 164527687) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is methyl 3-(5-ethyl-3-methylimidazol-4-yl)-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-(5-ethyl-3-methylimidazol-4-yl)-5-fluorobenzoate
PubChem CID164527687
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Namemethyl 3-(5-ethyl-3-methylimidazol-4-yl)-5-fluorobenzoate
SMILESCCc1ncn(C)c1-c1cc(F)cc(C(=O)OC)c1
InChIInChI=1S/C14H15FN2O2/c1-4-12-13(17(2)8-16-12)9-5-10(14(18)19-3)7-11(15)6-9/h5-8H,4H2,1-3H3
InChIKeyUIEWMVXQZDPBHI-UHFFFAOYSA-N
XLogP2.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate
CID 164526814
ethane;methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate
CID 164526813
methyl 3,5-difluorobenzoate
CID 2775360
methyl 3-fluoro-5-(2-propylpyrazol-3-yl)benzoate
CID 103186431
methyl 3-fluoro-5-(3-methyltriazol-4-yl)benzoate
CID 103186582
methyl 3-(5-ethyl-1,2-oxazol-4-yl)-5-fluorobenzoate
CID 164527005
methyl 3-fluoro-5-(5-propyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzoate
CID 106522919
methyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate
CID 142582222
methyl 3-fluoro-5-(6-oxo-5-propyl-1H-pyrimidin-4-yl)benzoate
CID 136770487
methyl 3-fluoro-5-(5-methyl-6-oxo-1H-pyrimidin-4-yl)benzoate
CID 136770482
methyl 3-fluoro-5-(5-methyl-2-oxo-1H-pyrimidin-6-yl)benzoate
CID 106522923
methyl 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzoate
CID 103186726

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-ethyl-3-methylimidazol-4-yl)-5-fluorobenzoate?
The IUPAC name of methyl 3-(5-ethyl-3-methylimidazol-4-yl)-5-fluorobenzoate (CID 164527687) is methyl 3-(5-ethyl-3-methylimidazol-4-yl)-5-fluorobenzoate.
What is the SMILES notation for methyl 3-(5-ethyl-3-methylimidazol-4-yl)-5-fluorobenzoate?
The canonical SMILES for methyl 3-(5-ethyl-3-methylimidazol-4-yl)-5-fluorobenzoate is CCc1ncn(C)c1-c1cc(F)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(5-ethyl-3-methylimidazol-4-yl)-5-fluorobenzoate?
The InChIKey is UIEWMVXQZDPBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-4-12-13(17(2)8-16-12)9-5-10(14(18)19-3)7-11(15)6-9/h5-8H,4H2,1-3H3.
What are the key properties of methyl 3-(5-ethyl-3-methylimidazol-4-yl)-5-fluorobenzoate?
methyl 3-(5-ethyl-3-methylimidazol-4-yl)-5-fluorobenzoate has a molecular weight of 262.28 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-ethyl-3-methylimidazol-4-yl)-5-fluorobenzoate is sourced from PubChem (CID 164527687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).