methyl 2-[2-[2-(2-bromo-3-pyridinyl)phenyl]ethoxy]acetate

C16H16BrNO3 — CID 90013566

IUPACmethyl 2-[2-[2-(2-bromo-3-pyridinyl)phenyl]ethoxy]acetate
SMILESCOC(=O)COCCc1ccccc1-c1cccnc1Br
InChIInChI=1S/C16H16BrNO3/c1-20-15(19)11-21-10-8-12-5-2-3-6-13(12)14-7-4-9-18-16(14)17/h2-7,9H,8,10-11H2,1H3
InChIKeyZFMPSBRQXGMVDL-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.24
Rot. Bonds6

About methyl 2-[2-[2-(2-bromo-3-pyridinyl)phenyl]ethoxy]acetate

methyl 2-[2-[2-(2-bromo-3-pyridinyl)phenyl]ethoxy]acetate (PubChem CID 90013566) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is methyl 2-[2-[2-(2-bromo-3-pyridinyl)phenyl]ethoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(2-bromo-3-pyridinyl)phenyl]ethoxy]acetate
PubChem CID90013566
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Namemethyl 2-[2-[2-(2-bromo-3-pyridinyl)phenyl]ethoxy]acetate
SMILESCOC(=O)COCCc1ccccc1-c1cccnc1Br
InChIInChI=1S/C16H16BrNO3/c1-20-15(19)11-21-10-8-12-5-2-3-6-13(12)14-7-4-9-18-16(14)17/h2-7,9H,8,10-11H2,1H3
InChIKeyZFMPSBRQXGMVDL-UHFFFAOYSA-N
XLogP3.24
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(5-chloroquinolin-8-yl)ethoxy]acetate
CID 174478741
N-(2-bromo-3-pyridinyl)-2-(2-methoxyethoxy)acetamide
CID 103819290
methyl 2-pyridin-2-yloxyacetate
CID 45091085
methyl 2-[(2-bromopyridine-3-carbonyl)amino]acetate
CID 103752231
2-bromo-3-(methoxymethyl)pyridine;ethane
CID 144882027
methyl 2-[4-(2-bromophenyl)pyrimidin-2-yl]acetate
CID 116901222
methyl 3-amino-3-(2-bromo-3-pyridinyl)propanoate
CID 165494272
methyl 2-(2-bromo-3-hydroxy-4-pyridinyl)acetate
CID 54401344
methyl 2-[2-[(6-bromo-2-pyridinyl)oxymethyl]phenyl]acetate
CID 19366333
methyl 2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethoxy]acetate
CID 4170388
methyl 2-(3-methyl-2-pyridinyl)acetate
CID 59570556
N-(2-bromo-3-pyridinyl)-3-(2-methylphenyl)propanamide
CID 103819476

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(2-bromo-3-pyridinyl)phenyl]ethoxy]acetate?
The IUPAC name of methyl 2-[2-[2-(2-bromo-3-pyridinyl)phenyl]ethoxy]acetate (CID 90013566) is methyl 2-[2-[2-(2-bromo-3-pyridinyl)phenyl]ethoxy]acetate.
What is the SMILES notation for methyl 2-[2-[2-(2-bromo-3-pyridinyl)phenyl]ethoxy]acetate?
The canonical SMILES for methyl 2-[2-[2-(2-bromo-3-pyridinyl)phenyl]ethoxy]acetate is COC(=O)COCCc1ccccc1-c1cccnc1Br.
What is the InChIKey of methyl 2-[2-[2-(2-bromo-3-pyridinyl)phenyl]ethoxy]acetate?
The InChIKey is ZFMPSBRQXGMVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-20-15(19)11-21-10-8-12-5-2-3-6-13(12)14-7-4-9-18-16(14)17/h2-7,9H,8,10-11H2,1H3.
What are the key properties of methyl 2-[2-[2-(2-bromo-3-pyridinyl)phenyl]ethoxy]acetate?
methyl 2-[2-[2-(2-bromo-3-pyridinyl)phenyl]ethoxy]acetate has a molecular weight of 350.21 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(2-bromo-3-pyridinyl)phenyl]ethoxy]acetate is sourced from PubChem (CID 90013566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).