1-[3-bromo-4-(2-methoxyethoxy)phenyl]-3,3-dimethylbutan-1-one

C15H21BrO3 — CID 113438033

IUPAC1-[3-bromo-4-(2-methoxyethoxy)phenyl]-3,3-dimethylbutan-1-one
SMILESCOCCOc1ccc(C(=O)CC(C)(C)C)cc1Br
InChIInChI=1S/C15H21BrO3/c1-15(2,3)10-13(17)11-5-6-14(12(16)9-11)19-8-7-18-4/h5-6,9H,7-8,10H2,1-4H3
InChIKeyIJYVTMIWUWDVIP-UHFFFAOYSA-N
MW329.23 g/mol
LogP4.09
Rot. Bonds6

About 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-3,3-dimethylbutan-1-one

1-[3-bromo-4-(2-methoxyethoxy)phenyl]-3,3-dimethylbutan-1-one (PubChem CID 113438033) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[3-bromo-4-(2-methoxyethoxy)phenyl]-3,3-dimethylbutan-1-one
PubChem CID113438033
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name1-[3-bromo-4-(2-methoxyethoxy)phenyl]-3,3-dimethylbutan-1-one
SMILESCOCCOc1ccc(C(=O)CC(C)(C)C)cc1Br
InChIInChI=1S/C15H21BrO3/c1-15(2,3)10-13(17)11-5-6-14(12(16)9-11)19-8-7-18-4/h5-6,9H,7-8,10H2,1-4H3
InChIKeyIJYVTMIWUWDVIP-UHFFFAOYSA-N
XLogP4.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 54.09
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-(2-methoxyethoxy)-N-methylbenzamide
CID 15943150
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
1-(3-bromo-4-ethoxyphenyl)-3-methoxypropan-1-one
CID 82051325
[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 17357131
[3-bromo-4-(2-methoxyethoxy)phenyl]-(4-chlorophenyl)methanone
CID 104657186
3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide
CID 17199567
3-bromo-N'-hydroxy-4-(2-methoxyethoxy)benzenecarboximidamide
CID 82800243
1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one
CID 43337636
3-bromo-N'-(4-methoxybenzoyl)-4-(2-methoxyethoxy)benzohydrazide
CID 17356623
N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 17356679
1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970106
3-bromo-4-(2-methoxyethoxy)-N-prop-2-enylbenzamide
CID 15943188

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-3,3-dimethylbutan-1-one (CID 113438033) is 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-3,3-dimethylbutan-1-one is COCCOc1ccc(C(=O)CC(C)(C)C)cc1Br.
What is the InChIKey of 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-3,3-dimethylbutan-1-one?
The InChIKey is IJYVTMIWUWDVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-15(2,3)10-13(17)11-5-6-14(12(16)9-11)19-8-7-18-4/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-3,3-dimethylbutan-1-one?
1-[3-bromo-4-(2-methoxyethoxy)phenyl]-3,3-dimethylbutan-1-one has a molecular weight of 329.23 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(2-methoxyethoxy)phenyl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 113438033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).