2-bromo-1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]ethanone

C23H21BrO3 — CID 87906872

IUPAC2-bromo-1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]ethanone
SMILESCc1c(C(=O)CBr)ccc(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C23H21BrO3/c1-17-20(21(25)14-24)12-13-22(26-15-18-8-4-2-5-9-18)23(17)27-16-19-10-6-3-7-11-19/h2-13H,14-16H2,1H3
InChIKeyLCVPPKRNBBUIJF-UHFFFAOYSA-N
MW425.32 g/mol
LogP5.73
Rot. Bonds8

About 2-bromo-1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]ethanone

2-bromo-1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]ethanone (PubChem CID 87906872) has the molecular formula C23H21BrO3 and a molecular weight of 425.32 g/mol. Its IUPAC name is 2-bromo-1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]ethanone
PubChem CID87906872
Molecular FormulaC23H21BrO3
Molecular Weight425.32 g/mol
Exact Mass424.07
IUPAC Name2-bromo-1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]ethanone
SMILESCc1c(C(=O)CBr)ccc(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C23H21BrO3/c1-17-20(21(25)14-24)12-13-22(26-15-18-8-4-2-5-9-18)23(17)27-16-19-10-6-3-7-11-19/h2-13H,14-16H2,1H3
InChIKeyLCVPPKRNBBUIJF-UHFFFAOYSA-N
XLogP5.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.32
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-1-(4-methyl-2-phenylmethoxyphenyl)ethanone
CID 11370597
2-bromo-1-(2-phenylmethoxyphenyl)ethanone
CID 12541850
4-methoxy-2-methyl-3-phenylmethoxybenzoic acid
CID 141015234
1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethanone
CID 70635987
2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone
CID 139559458
2-bromo-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanone
CID 13440082
2-bromo-1-(2-fluoro-3-phenylmethoxyphenyl)ethanone;1-(2-fluoro-3-phenylmethoxyphenyl)ethanone
CID 157334885
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid
CID 90164151
3-hydroxy-2-methyl-4,5-bis(phenylmethoxy)benzoic acid
CID 175815077
(4-fluoro-3-methyl-2-phenylmethoxyphenyl) acetate
CID 122531326
methyl 3-[2,3-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 19929834

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]ethanone (CID 87906872) is 2-bromo-1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]ethanone is Cc1c(C(=O)CBr)ccc(OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of 2-bromo-1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]ethanone?
The InChIKey is LCVPPKRNBBUIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrO3/c1-17-20(21(25)14-24)12-13-22(26-15-18-8-4-2-5-9-18)23(17)27-16-19-10-6-3-7-11-19/h2-13H,14-16H2,1H3.
What are the key properties of 2-bromo-1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]ethanone?
2-bromo-1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]ethanone has a molecular weight of 425.32 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]ethanone is sourced from PubChem (CID 87906872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).