2-(2-bromo-4-methylphenoxy)-1-phenylethanone

C15H13BrO2 — CID 4077236

IUPAC2-(2-bromo-4-methylphenoxy)-1-phenylethanone
SMILESCc1ccc(OCC(=O)c2ccccc2)c(Br)c1
InChIInChI=1S/C15H13BrO2/c1-11-7-8-15(13(16)9-11)18-10-14(17)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyBTISHSOIFDWYLH-UHFFFAOYSA-N
MW305.17 g/mol
LogP4.02
Rot. Bonds4

About 2-(2-bromo-4-methylphenoxy)-1-phenylethanone

2-(2-bromo-4-methylphenoxy)-1-phenylethanone (PubChem CID 4077236) has the molecular formula C15H13BrO2 and a molecular weight of 305.17 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-1-phenylethanone.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-1-phenylethanone
PubChem CID4077236
Molecular FormulaC15H13BrO2
Molecular Weight305.17 g/mol
Exact Mass304.01
IUPAC Name2-(2-bromo-4-methylphenoxy)-1-phenylethanone
SMILESCc1ccc(OCC(=O)c2ccccc2)c(Br)c1
InChIInChI=1S/C15H13BrO2/c1-11-7-8-15(13(16)9-11)18-10-14(17)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyBTISHSOIFDWYLH-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-1-phenylethanone?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-1-phenylethanone (CID 4077236) is 2-(2-bromo-4-methylphenoxy)-1-phenylethanone.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-1-phenylethanone?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-1-phenylethanone is Cc1ccc(OCC(=O)c2ccccc2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-1-phenylethanone?
The InChIKey is BTISHSOIFDWYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO2/c1-11-7-8-15(13(16)9-11)18-10-14(17)12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 2-(2-bromo-4-methylphenoxy)-1-phenylethanone?
2-(2-bromo-4-methylphenoxy)-1-phenylethanone has a molecular weight of 305.17 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-1-phenylethanone is sourced from PubChem (CID 4077236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).