2-(3-bromophenoxy)ethyl 2-ethoxypyridine-3-carboxylate

C16H16BrNO4 — CID 55315242

IUPAC2-(3-bromophenoxy)ethyl 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCCOc1cccc(Br)c1
InChIInChI=1S/C16H16BrNO4/c1-2-20-15-14(7-4-8-18-15)16(19)22-10-9-21-13-6-3-5-12(17)11-13/h3-8,11H,2,9-10H2,1H3
InChIKeyVZCDIXSJXMYEAP-UHFFFAOYSA-N
MW366.21 g/mol
LogP3.48
Rot. Bonds7

About 2-(3-bromophenoxy)ethyl 2-ethoxypyridine-3-carboxylate

2-(3-bromophenoxy)ethyl 2-ethoxypyridine-3-carboxylate (PubChem CID 55315242) has the molecular formula C16H16BrNO4 and a molecular weight of 366.21 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl 2-ethoxypyridine-3-carboxylate
PubChem CID55315242
Molecular FormulaC16H16BrNO4
Molecular Weight366.21 g/mol
Exact Mass365.03
IUPAC Name2-(3-bromophenoxy)ethyl 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCCOc1cccc(Br)c1
InChIInChI=1S/C16H16BrNO4/c1-2-20-15-14(7-4-8-18-15)16(19)22-10-9-21-13-6-3-5-12(17)11-13/h3-8,11H,2,9-10H2,1H3
InChIKeyVZCDIXSJXMYEAP-UHFFFAOYSA-N
XLogP3.48
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenoxy)ethyl 2-methoxybenzoate
CID 55318537
N-[2-(3-bromophenoxy)ethyl]-2-methoxypyridine-3-carboxamide
CID 55919722
2-ethoxy-N-[2-(3-methylphenoxy)ethyl]pyridine-3-carboxamide
CID 27859242
2-(3-bromophenoxy)ethyl 2-(methanesulfonamido)benzoate
CID 24530365
2-(3-bromophenoxy)ethyl 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 55603448
benzyl 2-ethoxypyridine-3-carboxylate
CID 2369615
2-(3-bromophenoxy)ethyl 5-methylfuran-2-carboxylate
CID 55323496
2-(3-bromophenoxy)ethyl 2-amino-6-methylbenzoate
CID 63450116
2-(3-bromophenoxy)ethyl 1H-indole-3-carboxylate
CID 7492982
ethyl 2-(3-formylphenoxy)pyridine-3-carboxylate
CID 54074518
3-[2-(3-bromophenoxy)ethoxy]pyridine-2-carboxylic acid
CID 61380364
1-bromo-3-ethoxybenzene;ethane
CID 143900364

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)ethyl 2-ethoxypyridine-3-carboxylate?
The IUPAC name of 2-(3-bromophenoxy)ethyl 2-ethoxypyridine-3-carboxylate (CID 55315242) is 2-(3-bromophenoxy)ethyl 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for 2-(3-bromophenoxy)ethyl 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCCOc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenoxy)ethyl 2-ethoxypyridine-3-carboxylate?
The InChIKey is VZCDIXSJXMYEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4/c1-2-20-15-14(7-4-8-18-15)16(19)22-10-9-21-13-6-3-5-12(17)11-13/h3-8,11H,2,9-10H2,1H3.
What are the key properties of 2-(3-bromophenoxy)ethyl 2-ethoxypyridine-3-carboxylate?
2-(3-bromophenoxy)ethyl 2-ethoxypyridine-3-carboxylate has a molecular weight of 366.21 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)ethyl 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 55315242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).