[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone

C21H17BrO3 — CID 7717760

IUPAC[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OCCOc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H17BrO3/c22-18-8-12-20(13-9-18)25-15-14-24-19-10-6-17(7-11-19)21(23)16-4-2-1-3-5-16/h1-13H,14-15H2
InChIKeyGTJBNNKPXHLAOQ-UHFFFAOYSA-N
MW397.27 g/mol
LogP5.14
Rot. Bonds7

About [4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone

[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone (PubChem CID 7717760) has the molecular formula C21H17BrO3 and a molecular weight of 397.27 g/mol. Its IUPAC name is [4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
PubChem CID7717760
Molecular FormulaC21H17BrO3
Molecular Weight397.27 g/mol
Exact Mass396.04
IUPAC Name[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OCCOc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H17BrO3/c22-18-8-12-20(13-9-18)25-15-14-24-19-10-6-17(7-11-19)21(23)16-4-2-1-3-5-16/h1-13H,14-15H2
InChIKeyGTJBNNKPXHLAOQ-UHFFFAOYSA-N
XLogP5.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.27
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(3-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717731
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
[4-(2-aminooxyethoxy)phenyl]-phenylmethanone
CID 122389379
(4-bromophenyl)-(4-phenoxyphenyl)methanone
CID 139928353
2-(4-bromophenoxy)ethyl 4-oxo-4-phenylbutanoate
CID 55324989
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
2-(4-bromophenoxy)ethyl 2-(4-chlorobenzoyl)benzoate
CID 2548738
3-(4-benzoylphenoxy)propane-1-sulfonate
CID 22616688
[4-[3-[3-[3-(4-benzoylphenoxy)propyl]-1-bicyclo[1.1.1]pentanyl]propoxy]phenyl]-phenylmethanone
CID 5250881
11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate
CID 153483732
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone?
The IUPAC name of [4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone (CID 7717760) is [4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone?
The canonical SMILES for [4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(OCCOc2ccc(Br)cc2)cc1.
What is the InChIKey of [4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone?
The InChIKey is GTJBNNKPXHLAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO3/c22-18-8-12-20(13-9-18)25-15-14-24-19-10-6-17(7-11-19)21(23)16-4-2-1-3-5-16/h1-13H,14-15H2.
What are the key properties of [4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone?
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone has a molecular weight of 397.27 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone is sourced from PubChem (CID 7717760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).