methyl 2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzoate

C15H13BrFNO3 — CID 90079109

IUPACmethyl 2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1COc1cc(Br)cnc1C
InChIInChI=1S/C15H13BrFNO3/c1-9-14(6-11(16)7-18-9)21-8-10-5-12(17)3-4-13(10)15(19)20-2/h3-7H,8H2,1-2H3
InChIKeyRRMSSTBETJACMP-UHFFFAOYSA-N
MW354.18 g/mol
LogP3.66
Rot. Bonds4

About methyl 2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzoate

methyl 2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzoate (PubChem CID 90079109) has the molecular formula C15H13BrFNO3 and a molecular weight of 354.18 g/mol. Its IUPAC name is methyl 2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzoate
PubChem CID90079109
Molecular FormulaC15H13BrFNO3
Molecular Weight354.18 g/mol
Exact Mass353.01
IUPAC Namemethyl 2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1COc1cc(Br)cnc1C
InChIInChI=1S/C15H13BrFNO3/c1-9-14(6-11(16)7-18-9)21-8-10-5-12(17)3-4-13(10)15(19)20-2/h3-7H,8H2,1-2H3
InChIKeyRRMSSTBETJACMP-UHFFFAOYSA-N
XLogP3.66
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzoate?
The IUPAC name of methyl 2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzoate (CID 90079109) is methyl 2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1COc1cc(Br)cnc1C.
What is the InChIKey of methyl 2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzoate?
The InChIKey is RRMSSTBETJACMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO3/c1-9-14(6-11(16)7-18-9)21-8-10-5-12(17)3-4-13(10)15(19)20-2/h3-7H,8H2,1-2H3.
What are the key properties of methyl 2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzoate?
methyl 2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzoate has a molecular weight of 354.18 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-2-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzoate is sourced from PubChem (CID 90079109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).