[2-[4-(4-bromophenoxy)phenoxy]-2-phenylpropyl] acetate

C23H21BrO4 — CID 54063821

IUPAC[2-[4-(4-bromophenoxy)phenoxy]-2-phenylpropyl] acetate
SMILESCC(=O)OCC(C)(Oc1ccc(Oc2ccc(Br)cc2)cc1)c1ccccc1
InChIInChI=1S/C23H21BrO4/c1-17(25)26-16-23(2,18-6-4-3-5-7-18)28-22-14-12-21(13-15-22)27-20-10-8-19(24)9-11-20/h3-15H,16H2,1-2H3
InChIKeyMBOPNKFFLSMWFN-UHFFFAOYSA-N
MW441.32 g/mol
LogP6.10
Rot. Bonds7

About [2-[4-(4-bromophenoxy)phenoxy]-2-phenylpropyl] acetate

[2-[4-(4-bromophenoxy)phenoxy]-2-phenylpropyl] acetate (PubChem CID 54063821) has the molecular formula C23H21BrO4 and a molecular weight of 441.32 g/mol. Its IUPAC name is [2-[4-(4-bromophenoxy)phenoxy]-2-phenylpropyl] acetate.

Molecular Properties

Compound Name[2-[4-(4-bromophenoxy)phenoxy]-2-phenylpropyl] acetate
PubChem CID54063821
Molecular FormulaC23H21BrO4
Molecular Weight441.32 g/mol
Exact Mass440.06
IUPAC Name[2-[4-(4-bromophenoxy)phenoxy]-2-phenylpropyl] acetate
SMILESCC(=O)OCC(C)(Oc1ccc(Oc2ccc(Br)cc2)cc1)c1ccccc1
InChIInChI=1S/C23H21BrO4/c1-17(25)26-16-23(2,18-6-4-3-5-7-18)28-22-14-12-21(13-15-22)27-20-10-8-19(24)9-11-20/h3-15H,16H2,1-2H3
InChIKeyMBOPNKFFLSMWFN-UHFFFAOYSA-N
XLogP6.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.32
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[4-(4-bromophenoxy)phenoxy]-2-phenylpropyl] acetate 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-[4-(4-chlorophenoxy)phenoxy]-2-phenylpropan-1-ol
CID 21408011
[2-(4-bromophenyl)-2-hydroxypropyl] acetate
CID 126832799
methyl 3-(4-bromophenoxy)-2-hydroxy-3-phenylbutanoate
CID 15292297
aluminum;(2-methyl-2-phenylpropyl) acetate;trichloride
CID 68741763
(4-bromophenyl)-(4-phenoxyphenyl)methanone
CID 139928353
3-(4-bromophenoxy)-3-hydroxybutanoic acid
CID 22751463
[(2R)-3-hydroxy-2-phenyl-2-phenylmethoxypropyl] acetate
CID 102413965
4-bromo-2-[4-(4-bromophenoxy)phenyl]butan-2-ol
CID 21396474
methyl 3-(4-bromophenyl)-2,4-dihydroxy-3-phenylbutanoate
CID 70277013
[(2R)-2-benzyl-3-hydroxy-2-methylpropyl] acetate
CID 101384637
(1-acetyloxy-1-phenylethyl) acetate
CID 11586599
1-bromo-4-(4-bromophenoxy)benzene
CID 16305

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-bromophenoxy)phenoxy]-2-phenylpropyl] acetate?
The IUPAC name of [2-[4-(4-bromophenoxy)phenoxy]-2-phenylpropyl] acetate (CID 54063821) is [2-[4-(4-bromophenoxy)phenoxy]-2-phenylpropyl] acetate.
What is the SMILES notation for [2-[4-(4-bromophenoxy)phenoxy]-2-phenylpropyl] acetate?
The canonical SMILES for [2-[4-(4-bromophenoxy)phenoxy]-2-phenylpropyl] acetate is CC(=O)OCC(C)(Oc1ccc(Oc2ccc(Br)cc2)cc1)c1ccccc1.
What is the InChIKey of [2-[4-(4-bromophenoxy)phenoxy]-2-phenylpropyl] acetate?
The InChIKey is MBOPNKFFLSMWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrO4/c1-17(25)26-16-23(2,18-6-4-3-5-7-18)28-22-14-12-21(13-15-22)27-20-10-8-19(24)9-11-20/h3-15H,16H2,1-2H3.
What are the key properties of [2-[4-(4-bromophenoxy)phenoxy]-2-phenylpropyl] acetate?
[2-[4-(4-bromophenoxy)phenoxy]-2-phenylpropyl] acetate has a molecular weight of 441.32 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-bromophenoxy)phenoxy]-2-phenylpropyl] acetate is sourced from PubChem (CID 54063821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).