[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-chlorophenyl)methanone

C16H14BrClO3 — CID 104657186

IUPAC[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-chlorophenyl)methanone
SMILESCOCCOc1ccc(C(=O)c2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C16H14BrClO3/c1-20-8-9-21-15-7-4-12(10-14(15)17)16(19)11-2-5-13(18)6-3-11/h2-7,10H,8-9H2,1H3
InChIKeyLLRLDBIIWQBGSL-UHFFFAOYSA-N
MW369.64 g/mol
LogP4.36
Rot. Bonds6

About [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-chlorophenyl)methanone

[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-chlorophenyl)methanone (PubChem CID 104657186) has the molecular formula C16H14BrClO3 and a molecular weight of 369.64 g/mol. Its IUPAC name is [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-chlorophenyl)methanone
PubChem CID104657186
Molecular FormulaC16H14BrClO3
Molecular Weight369.64 g/mol
Exact Mass367.98
IUPAC Name[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-chlorophenyl)methanone
SMILESCOCCOc1ccc(C(=O)c2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C16H14BrClO3/c1-20-8-9-21-15-7-4-12(10-14(15)17)16(19)11-2-5-13(18)6-3-11/h2-7,10H,8-9H2,1H3
InChIKeyLLRLDBIIWQBGSL-UHFFFAOYSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.64
LogP ≤ 54.36
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

(3-bromo-4-propoxyphenyl)-(3,5-dichlorophenyl)methanone
CID 104656961
3-bromo-4-(2-methoxyethoxy)-N-methylbenzamide
CID 15943150
(4-bromo-3-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanone
CID 104657090
(3-bromo-4-propoxyphenyl)-(4-chloro-3-fluorophenyl)methanone
CID 107998416
(5-bromofuran-2-yl)-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 104657187
(3-bromo-4-propoxyphenyl)-(2,5-dichlorophenyl)methanone
CID 104656991
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
3-bromo-N'-(2-chlorobenzoyl)-4-(2-methoxyethoxy)benzohydrazide
CID 17356627
[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-methylthiophen-3-yl)methanone
CID 104657138
[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 17357131
1-[3-bromo-4-(2-methoxyethoxy)phenyl]-3,3-dimethylbutan-1-one
CID 113438033
(3-bromo-4-propoxyphenyl)-(4-fluoro-3-methylphenyl)methanone
CID 104657035

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-chlorophenyl)methanone?
The IUPAC name of [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-chlorophenyl)methanone (CID 104657186) is [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-chlorophenyl)methanone?
The canonical SMILES for [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-chlorophenyl)methanone is COCCOc1ccc(C(=O)c2ccc(Cl)cc2)cc1Br.
What is the InChIKey of [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-chlorophenyl)methanone?
The InChIKey is LLRLDBIIWQBGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO3/c1-20-8-9-21-15-7-4-12(10-14(15)17)16(19)11-2-5-13(18)6-3-11/h2-7,10H,8-9H2,1H3.
What are the key properties of [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-chlorophenyl)methanone?
[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-chlorophenyl)methanone has a molecular weight of 369.64 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(2-methoxyethoxy)phenyl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 104657186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).