[4-[2-(3-bromophenoxy)ethoxy]phenyl]-phenylmethanone

C21H17BrO3 — CID 7717731

IUPAC[4-[2-(3-bromophenoxy)ethoxy]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OCCOc2cccc(Br)c2)cc1
InChIInChI=1S/C21H17BrO3/c22-18-7-4-8-20(15-18)25-14-13-24-19-11-9-17(10-12-19)21(23)16-5-2-1-3-6-16/h1-12,15H,13-14H2
InChIKeySEIVOLFFQVXJFG-UHFFFAOYSA-N
MW397.27 g/mol
LogP5.14
Rot. Bonds7

About [4-[2-(3-bromophenoxy)ethoxy]phenyl]-phenylmethanone

[4-[2-(3-bromophenoxy)ethoxy]phenyl]-phenylmethanone (PubChem CID 7717731) has the molecular formula C21H17BrO3 and a molecular weight of 397.27 g/mol. Its IUPAC name is [4-[2-(3-bromophenoxy)ethoxy]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[2-(3-bromophenoxy)ethoxy]phenyl]-phenylmethanone
PubChem CID7717731
Molecular FormulaC21H17BrO3
Molecular Weight397.27 g/mol
Exact Mass396.04
IUPAC Name[4-[2-(3-bromophenoxy)ethoxy]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OCCOc2cccc(Br)c2)cc1
InChIInChI=1S/C21H17BrO3/c22-18-7-4-8-20(15-18)25-14-13-24-19-11-9-17(10-12-19)21(23)16-5-2-1-3-6-16/h1-12,15H,13-14H2
InChIKeySEIVOLFFQVXJFG-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-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
4-[2-(3-bromophenoxy)ethoxy]benzamide
CID 26217003
2-(3-bromophenoxy)ethyl 2-phenoxyacetate
CID 55313634
(3-bromophenyl)-(4-ethoxyphenyl)methanone
CID 24723180
bis[4-(3-bromophenoxy)phenyl]methanone
CID 22494465
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
[4-(2-aminooxyethoxy)phenyl]-phenylmethanone
CID 122389379
[4-[2-(3-bromophenoxy)ethoxy]phenyl]methanol
CID 60627615
4-(3-bromophenoxy)-2-methyl-1-phenylbutan-1-one
CID 104845024
1-bromo-3-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 55327692
[4-[2-(3-bromophenoxy)ethoxy]phenyl]methanamine
CID 43531130
N'-[4-(3-bromophenoxy)butanoyl]benzohydrazide
CID 7969162

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-bromophenoxy)ethoxy]phenyl]-phenylmethanone?
The IUPAC name of [4-[2-(3-bromophenoxy)ethoxy]phenyl]-phenylmethanone (CID 7717731) is [4-[2-(3-bromophenoxy)ethoxy]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[2-(3-bromophenoxy)ethoxy]phenyl]-phenylmethanone?
The canonical SMILES for [4-[2-(3-bromophenoxy)ethoxy]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(OCCOc2cccc(Br)c2)cc1.
What is the InChIKey of [4-[2-(3-bromophenoxy)ethoxy]phenyl]-phenylmethanone?
The InChIKey is SEIVOLFFQVXJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO3/c22-18-7-4-8-20(15-18)25-14-13-24-19-11-9-17(10-12-19)21(23)16-5-2-1-3-6-16/h1-12,15H,13-14H2.
What are the key properties of [4-[2-(3-bromophenoxy)ethoxy]phenyl]-phenylmethanone?
[4-[2-(3-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-(3-bromophenoxy)ethoxy]phenyl]-phenylmethanone is sourced from PubChem (CID 7717731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).