[3-(5-bromo-2-methoxy-3-pyridinyl)oxiran-2-yl]-(2-methoxyphenyl)methanone

C16H14BrNO4 — CID 177420388

IUPAC[3-(5-bromo-2-methoxy-3-pyridinyl)oxiran-2-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)C1OC1c1cc(Br)cnc1OC
InChIInChI=1S/C16H14BrNO4/c1-20-12-6-4-3-5-10(12)13(19)15-14(22-15)11-7-9(17)8-18-16(11)21-2/h3-8,14-15H,1-2H3
InChIKeyYZSONEAQQKAIFX-UHFFFAOYSA-N
MW364.20 g/mol
LogP3.18
Rot. Bonds5

About [3-(5-bromo-2-methoxy-3-pyridinyl)oxiran-2-yl]-(2-methoxyphenyl)methanone

[3-(5-bromo-2-methoxy-3-pyridinyl)oxiran-2-yl]-(2-methoxyphenyl)methanone (PubChem CID 177420388) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is [3-(5-bromo-2-methoxy-3-pyridinyl)oxiran-2-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(5-bromo-2-methoxy-3-pyridinyl)oxiran-2-yl]-(2-methoxyphenyl)methanone
PubChem CID177420388
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name[3-(5-bromo-2-methoxy-3-pyridinyl)oxiran-2-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)C1OC1c1cc(Br)cnc1OC
InChIInChI=1S/C16H14BrNO4/c1-20-12-6-4-3-5-10(12)13(19)15-14(22-15)11-7-9(17)8-18-16(11)21-2/h3-8,14-15H,1-2H3
InChIKeyYZSONEAQQKAIFX-UHFFFAOYSA-N
XLogP3.18
TPSA60.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(5-bromo-2-methoxy-3-pyridinyl)oxiran-2-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [3-(5-bromo-2-methoxy-3-pyridinyl)oxiran-2-yl]-(2-methoxyphenyl)methanone (CID 177420388) is [3-(5-bromo-2-methoxy-3-pyridinyl)oxiran-2-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [3-(5-bromo-2-methoxy-3-pyridinyl)oxiran-2-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [3-(5-bromo-2-methoxy-3-pyridinyl)oxiran-2-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)C1OC1c1cc(Br)cnc1OC.
What is the InChIKey of [3-(5-bromo-2-methoxy-3-pyridinyl)oxiran-2-yl]-(2-methoxyphenyl)methanone?
The InChIKey is YZSONEAQQKAIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-20-12-6-4-3-5-10(12)13(19)15-14(22-15)11-7-9(17)8-18-16(11)21-2/h3-8,14-15H,1-2H3.
What are the key properties of [3-(5-bromo-2-methoxy-3-pyridinyl)oxiran-2-yl]-(2-methoxyphenyl)methanone?
[3-(5-bromo-2-methoxy-3-pyridinyl)oxiran-2-yl]-(2-methoxyphenyl)methanone has a molecular weight of 364.20 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromo-2-methoxy-3-pyridinyl)oxiran-2-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 177420388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).