2-bromo-1-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]ethanone

C17H16Br2O2 — CID 89407372

IUPAC2-bromo-1-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]ethanone
SMILESCc1ccc(OCc2ccc(Br)cc2C)c(C(=O)CBr)c1
InChIInChI=1S/C17H16Br2O2/c1-11-3-6-17(15(7-11)16(20)9-18)21-10-13-4-5-14(19)8-12(13)2/h3-8H,9-10H2,1-2H3
InChIKeyRWTIFLIEEYVWAD-UHFFFAOYSA-N
MW412.12 g/mol
LogP5.22
Rot. Bonds5

About 2-bromo-1-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]ethanone

2-bromo-1-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]ethanone (PubChem CID 89407372) has the molecular formula C17H16Br2O2 and a molecular weight of 412.12 g/mol. Its IUPAC name is 2-bromo-1-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]ethanone
PubChem CID89407372
Molecular FormulaC17H16Br2O2
Molecular Weight412.12 g/mol
Exact Mass409.95
IUPAC Name2-bromo-1-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]ethanone
SMILESCc1ccc(OCc2ccc(Br)cc2C)c(C(=O)CBr)c1
InChIInChI=1S/C17H16Br2O2/c1-11-3-6-17(15(7-11)16(20)9-18)21-10-13-4-5-14(19)8-12(13)2/h3-8H,9-10H2,1-2H3
InChIKeyRWTIFLIEEYVWAD-UHFFFAOYSA-N
XLogP5.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.12
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid
CID 114485775
5-methyl-2-[(2-methylphenyl)methoxy]benzoic acid
CID 25109956
2-[(4-bromo-2-methylphenyl)methoxy]phenol
CID 117219489
1-[2-[(2-chloro-4-methylphenyl)methoxy]-5-methylphenyl]ethanone
CID 106863595
methyl N-[5-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate
CID 129039275
2-bromo-1-(2-bromo-5-methylphenyl)ethanone
CID 81117333
2-[(2-methoxy-5-methylphenyl)methoxy]-5-methylbenzoic acid
CID 45447311
2-bromo-1-(2-methoxy-5-methylphenyl)ethanone;methanamine;methane;methanedithione
CID 160540811
1-(5-bromo-2-ethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
CID 50889226
2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylbenzoic acid
CID 60711640
2-bromo-1-(4-methyl-2-phenylmethoxyphenyl)ethanone
CID 11370597
4-[(2,4-dimethylphenoxy)methyl]-3-methylbenzamide
CID 114486236

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]ethanone?
The IUPAC name of 2-bromo-1-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]ethanone (CID 89407372) is 2-bromo-1-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]ethanone?
The canonical SMILES for 2-bromo-1-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]ethanone is Cc1ccc(OCc2ccc(Br)cc2C)c(C(=O)CBr)c1.
What is the InChIKey of 2-bromo-1-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]ethanone?
The InChIKey is RWTIFLIEEYVWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2O2/c1-11-3-6-17(15(7-11)16(20)9-18)21-10-13-4-5-14(19)8-12(13)2/h3-8H,9-10H2,1-2H3.
What are the key properties of 2-bromo-1-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]ethanone?
2-bromo-1-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]ethanone has a molecular weight of 412.12 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]ethanone is sourced from PubChem (CID 89407372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).