2-bromo-1-(2-butoxynaphthalen-1-yl)ethanone

C16H17BrO2 — CID 126570485

IUPAC2-bromo-1-(2-butoxynaphthalen-1-yl)ethanone
SMILESCCCCOc1ccc2ccccc2c1C(=O)CBr
InChIInChI=1S/C16H17BrO2/c1-2-3-10-19-15-9-8-12-6-4-5-7-13(12)16(15)14(18)11-17/h4-9H,2-3,10-11H2,1H3
InChIKeyIAXHWJAUFNORAS-UHFFFAOYSA-N
MW321.21 g/mol
LogP4.60
Rot. Bonds6

About 2-bromo-1-(2-butoxynaphthalen-1-yl)ethanone

2-bromo-1-(2-butoxynaphthalen-1-yl)ethanone (PubChem CID 126570485) has the molecular formula C16H17BrO2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 2-bromo-1-(2-butoxynaphthalen-1-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2-butoxynaphthalen-1-yl)ethanone
PubChem CID126570485
Molecular FormulaC16H17BrO2
Molecular Weight321.21 g/mol
Exact Mass320.04
IUPAC Name2-bromo-1-(2-butoxynaphthalen-1-yl)ethanone
SMILESCCCCOc1ccc2ccccc2c1C(=O)CBr
InChIInChI=1S/C16H17BrO2/c1-2-3-10-19-15-9-8-12-6-4-5-7-13(12)16(15)14(18)11-17/h4-9H,2-3,10-11H2,1H3
InChIKeyIAXHWJAUFNORAS-UHFFFAOYSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 54.60
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

1-(2-propoxynaphthalen-1-yl)butan-1-one
CID 82263091
methyl 2-decoxynaphthalene-1-carboxylate
CID 118870325
2-(diethylamino)-1-(2-ethoxynaphthalen-1-yl)ethanone
CID 82051032
2-(2-butoxynaphthalen-1-yl)acetate
CID 7037013
3-(2-ethoxynaphthalen-1-yl)-3-oxopropanoic acid
CID 170886868
1,4-dibutoxynaphthalene
CID 22016411
5-bromo-1-(2-methoxynaphthalen-1-yl)pentan-1-one
CID 146007275
1-butoxynaphthalene
CID 13262700
1-(bromomethyl)-2-hexoxynaphthalene
CID 43505804
1-bromo-2-nonoxynaphthalene
CID 63529773
4-chloro-1-(2-methoxynaphthalen-1-yl)butan-1-one
CID 82051001
cyclohexyl-(2-propoxynaphthalen-1-yl)methanone
CID 82550350

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-butoxynaphthalen-1-yl)ethanone?
The IUPAC name of 2-bromo-1-(2-butoxynaphthalen-1-yl)ethanone (CID 126570485) is 2-bromo-1-(2-butoxynaphthalen-1-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(2-butoxynaphthalen-1-yl)ethanone?
The canonical SMILES for 2-bromo-1-(2-butoxynaphthalen-1-yl)ethanone is CCCCOc1ccc2ccccc2c1C(=O)CBr.
What is the InChIKey of 2-bromo-1-(2-butoxynaphthalen-1-yl)ethanone?
The InChIKey is IAXHWJAUFNORAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO2/c1-2-3-10-19-15-9-8-12-6-4-5-7-13(12)16(15)14(18)11-17/h4-9H,2-3,10-11H2,1H3.
What are the key properties of 2-bromo-1-(2-butoxynaphthalen-1-yl)ethanone?
2-bromo-1-(2-butoxynaphthalen-1-yl)ethanone has a molecular weight of 321.21 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-butoxynaphthalen-1-yl)ethanone is sourced from PubChem (CID 126570485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).