2-bromo-1-(4-decoxyphenyl)ethanone

C18H27BrO2 — CID 13435454

IUPAC2-bromo-1-(4-decoxyphenyl)ethanone
SMILESCCCCCCCCCCOc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C18H27BrO2/c1-2-3-4-5-6-7-8-9-14-21-17-12-10-16(11-13-17)18(20)15-19/h10-13H,2-9,14-15H2,1H3
InChIKeyJRRJEWDZHMZEFO-UHFFFAOYSA-N
MW355.32 g/mol
LogP5.78
Rot. Bonds12

About 2-bromo-1-(4-decoxyphenyl)ethanone

2-bromo-1-(4-decoxyphenyl)ethanone (PubChem CID 13435454) has the molecular formula C18H27BrO2 and a molecular weight of 355.32 g/mol. Its IUPAC name is 2-bromo-1-(4-decoxyphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-decoxyphenyl)ethanone
PubChem CID13435454
Molecular FormulaC18H27BrO2
Molecular Weight355.32 g/mol
Exact Mass354.12
IUPAC Name2-bromo-1-(4-decoxyphenyl)ethanone
SMILESCCCCCCCCCCOc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C18H27BrO2/c1-2-3-4-5-6-7-8-9-14-21-17-12-10-16(11-13-17)18(20)15-19/h10-13H,2-9,14-15H2,1H3
InChIKeyJRRJEWDZHMZEFO-UHFFFAOYSA-N
XLogP5.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.32
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(4-butoxyphenyl)ethanone
CID 11288719
1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
CID 71405251
ethane;4-octoxybenzoic acid
CID 144740890
3-(4-hexoxyphenyl)-3-oxopropanoic acid
CID 170886905
2-bromo-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone
CID 86591969
dimethyl-[2-(4-octadecoxyphenyl)-2-oxoethyl]sulfanium
CID 139727751
7-bromoheptyl 4-decoxybenzoate
CID 176548793
[2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate
CID 5126571
4-hexadecoxybenzenecarbothioic S-acid
CID 54096930
4-hexoxybenzenecarbothioic S-acid
CID 54321336
4-octoxybenzenecarbothioic S-acid
CID 54199647
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-decoxyphenyl)ethanone?
The IUPAC name of 2-bromo-1-(4-decoxyphenyl)ethanone (CID 13435454) is 2-bromo-1-(4-decoxyphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-decoxyphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(4-decoxyphenyl)ethanone is CCCCCCCCCCOc1ccc(C(=O)CBr)cc1.
What is the InChIKey of 2-bromo-1-(4-decoxyphenyl)ethanone?
The InChIKey is JRRJEWDZHMZEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrO2/c1-2-3-4-5-6-7-8-9-14-21-17-12-10-16(11-13-17)18(20)15-19/h10-13H,2-9,14-15H2,1H3.
What are the key properties of 2-bromo-1-(4-decoxyphenyl)ethanone?
2-bromo-1-(4-decoxyphenyl)ethanone has a molecular weight of 355.32 g/mol, XLogP of 5.78, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-decoxyphenyl)ethanone is sourced from PubChem (CID 13435454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).