methyl 4-[(5-bromo-2-pyridinyl)methoxy]benzoate

C14H12BrNO3 — CID 104795982

IUPACmethyl 4-[(5-bromo-2-pyridinyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(Br)cn2)cc1
InChIInChI=1S/C14H12BrNO3/c1-18-14(17)10-2-6-13(7-3-10)19-9-12-5-4-11(15)8-16-12/h2-8H,9H2,1H3
InChIKeyKXXUBRCGABSAQG-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.21
Rot. Bonds4

About methyl 4-[(5-bromo-2-pyridinyl)methoxy]benzoate

methyl 4-[(5-bromo-2-pyridinyl)methoxy]benzoate (PubChem CID 104795982) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is methyl 4-[(5-bromo-2-pyridinyl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-bromo-2-pyridinyl)methoxy]benzoate
PubChem CID104795982
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Namemethyl 4-[(5-bromo-2-pyridinyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(Br)cn2)cc1
InChIInChI=1S/C14H12BrNO3/c1-18-14(17)10-2-6-13(7-3-10)19-9-12-5-4-11(15)8-16-12/h2-8H,9H2,1H3
InChIKeyKXXUBRCGABSAQG-UHFFFAOYSA-N
XLogP3.21
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(5-bromo-2-pyridinyl)methoxy]phenyl]propan-2-one
CID 104797397
methyl 6-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-3-carboxylate
CID 107722368
methyl 6-[(3-amino-5-bromophenoxy)methyl]pyridine-3-carboxylate
CID 103588331
methyl 4-[(5-bromo-2-methoxyphenyl)methoxy]benzoate
CID 9019523
N-[[4-[(5-bromo-2-pyridinyl)methoxy]phenyl]methyl]ethanamine
CID 104796088
4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308187
N-[[4-[(5-bromo-2-pyridinyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 104796281
methyl 4-[2-(4-bromophenyl)ethoxy]benzoate
CID 66812433
(5-bromo-2-pyridinyl)methyl acetate
CID 66893537
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 4-[(8-hydroxyquinolin-2-yl)methoxy]benzoate
CID 139816783
methyl 6-(acetyloxymethyl)pyridine-3-carboxylate
CID 10353032

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-bromo-2-pyridinyl)methoxy]benzoate?
The IUPAC name of methyl 4-[(5-bromo-2-pyridinyl)methoxy]benzoate (CID 104795982) is methyl 4-[(5-bromo-2-pyridinyl)methoxy]benzoate.
What is the SMILES notation for methyl 4-[(5-bromo-2-pyridinyl)methoxy]benzoate?
The canonical SMILES for methyl 4-[(5-bromo-2-pyridinyl)methoxy]benzoate is COC(=O)c1ccc(OCc2ccc(Br)cn2)cc1.
What is the InChIKey of methyl 4-[(5-bromo-2-pyridinyl)methoxy]benzoate?
The InChIKey is KXXUBRCGABSAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-18-14(17)10-2-6-13(7-3-10)19-9-12-5-4-11(15)8-16-12/h2-8H,9H2,1H3.
What are the key properties of methyl 4-[(5-bromo-2-pyridinyl)methoxy]benzoate?
methyl 4-[(5-bromo-2-pyridinyl)methoxy]benzoate has a molecular weight of 322.16 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-bromo-2-pyridinyl)methoxy]benzoate is sourced from PubChem (CID 104795982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).