2-bromo-1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone

C34H29BrF6O6 — CID 158418562

IUPAC2-bromo-1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone
SMILESCOc1cc(C(F)(F)F)c(C(=O)CBr)cc1OCc1ccccc1.COc1cc(C(F)(F)F)c(C(C)=O)cc1OCc1ccccc1
InChIInChI=1S/C17H14BrF3O3.C17H15F3O3/c1-23-15-8-13(17(19,20)21)12(14(22)9-18)7-16(15)24-10-11-5-3-2-4-6-11;1-11(21)13-8-16(23-10-12-6-4-3-5-7-12)15(22-2)9-14(13)17(18,19)20/h2-8H,9-10H2,1H3;3-9H,10H2,1-2H3
InChIKeyHAEZYVSELKLSCV-UHFFFAOYSA-N
MW727.49 g/mol
LogP9.37
Rot. Bonds11

About 2-bromo-1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone

2-bromo-1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone (PubChem CID 158418562) has the molecular formula C34H29BrF6O6 and a molecular weight of 727.49 g/mol. Its IUPAC name is 2-bromo-1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone
PubChem CID158418562
Molecular FormulaC34H29BrF6O6
Molecular Weight727.49 g/mol
Exact Mass726.11
IUPAC Name2-bromo-1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone
SMILESCOc1cc(C(F)(F)F)c(C(=O)CBr)cc1OCc1ccccc1.COc1cc(C(F)(F)F)c(C(C)=O)cc1OCc1ccccc1
InChIInChI=1S/C17H14BrF3O3.C17H15F3O3/c1-23-15-8-13(17(19,20)21)12(14(22)9-18)7-16(15)24-10-11-5-3-2-4-6-11;1-11(21)13-8-16(23-10-12-6-4-3-5-7-12)15(22-2)9-14(13)17(18,19)20/h2-8H,9-10H2,1H3;3-9H,10H2,1-2H3
InChIKeyHAEZYVSELKLSCV-UHFFFAOYSA-N
XLogP9.37
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.49
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-bromo-1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid
CID 91863757
5-acetyl-2-phenylmethoxy-4-(trifluoromethyl)benzonitrile
CID 91864212
1-(2-hydroxy-4-methoxy-5-phenylmethoxyphenyl)ethanone
CID 14235165
N-[di(propan-2-yl)carbamoyl]-4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)benzamide
CID 70261926
4-methoxy-N-(3-methoxypropylcarbamoyl)-5-phenylmethoxy-2-(trifluoromethyl)benzamide
CID 143825452
2-bromo-1-(2-phenylmethoxyphenyl)ethanone
CID 12541850
2-bromo-1-(2-fluoro-3-phenylmethoxyphenyl)ethanone;1-(2-fluoro-3-phenylmethoxyphenyl)ethanone
CID 157334885
2-bromo-1-(4-methyl-2-phenylmethoxyphenyl)ethanone
CID 11370597
2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone
CID 139559458
1-[4-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)phenyl]ethanone
CID 175647114
ethane;1-phenylmethoxy-2-(trifluoromethyl)benzene
CID 144801001
2,2,2-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)ethanone
CID 83951245

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone (CID 158418562) is 2-bromo-1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone is COc1cc(C(F)(F)F)c(C(=O)CBr)cc1OCc1ccccc1.COc1cc(C(F)(F)F)c(C(C)=O)cc1OCc1ccccc1.
What is the InChIKey of 2-bromo-1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is HAEZYVSELKLSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3O3.C17H15F3O3/c1-23-15-8-13(17(19,20)21)12(14(22)9-18)7-16(15)24-10-11-5-3-2-4-6-11;1-11(21)13-8-16(23-10-12-6-4-3-5-7-12)15(22-2)9-14(13)17(18,19)20/h2-8H,9-10H2,1H3;3-9H,10H2,1-2H3.
What are the key properties of 2-bromo-1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone?
2-bromo-1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 727.49 g/mol, XLogP of 9.37, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 158418562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).