1-[1-(4-bromobutoxy)naphthalen-2-yl]ethanone

C16H17BrO2 — CID 43475231

IUPAC1-[1-(4-bromobutoxy)naphthalen-2-yl]ethanone
SMILESCC(=O)c1ccc2ccccc2c1OCCCCBr
InChIInChI=1S/C16H17BrO2/c1-12(18)14-9-8-13-6-2-3-7-15(13)16(14)19-11-5-4-10-17/h2-3,6-9H,4-5,10-11H2,1H3
InChIKeySYGCICVAKDBWKD-UHFFFAOYSA-N
MW321.21 g/mol
LogP4.60
Rot. Bonds6

About 1-[1-(4-bromobutoxy)naphthalen-2-yl]ethanone

1-[1-(4-bromobutoxy)naphthalen-2-yl]ethanone (PubChem CID 43475231) has the molecular formula C16H17BrO2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 1-[1-(4-bromobutoxy)naphthalen-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-bromobutoxy)naphthalen-2-yl]ethanone
PubChem CID43475231
Molecular FormulaC16H17BrO2
Molecular Weight321.21 g/mol
Exact Mass320.04
IUPAC Name1-[1-(4-bromobutoxy)naphthalen-2-yl]ethanone
SMILESCC(=O)c1ccc2ccccc2c1OCCCCBr
InChIInChI=1S/C16H17BrO2/c1-12(18)14-9-8-13-6-2-3-7-15(13)16(14)19-11-5-4-10-17/h2-3,6-9H,4-5,10-11H2,1H3
InChIKeySYGCICVAKDBWKD-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-(1-hexoxynaphthalen-2-yl)ethanone
CID 43474263
1-[1-(3-ethylsulfanylpropoxy)naphthalen-2-yl]ethanone
CID 115659124
1-[1-(3-bromo-2-methylpropoxy)naphthalen-2-yl]ethanone
CID 64995823
1-[1-(2-methylpropoxy)naphthalen-2-yl]ethanone
CID 43388547
1-[1-(2-pyrrolidin-1-ylethoxy)naphthalen-2-yl]ethanone
CID 43474266
1-[1-(2-chloroprop-2-enoxy)naphthalen-2-yl]ethanone
CID 43388554
1-[1-[(E)-but-2-enoxy]naphthalen-2-yl]ethanone
CID 43474269
1-(1-but-2-ynoxynaphthalen-2-yl)ethanone
CID 62312338
1-(6-hydroxyhexoxy)naphthalene-2-carboxylic acid
CID 107702048
1-[1-(pyridin-4-ylmethoxy)naphthalen-2-yl]ethanone
CID 43474275
1-(1-difluoroboranyloxynaphthalen-2-yl)ethanone
CID 613064
1-[1-[(1-methylpyrazol-3-yl)methoxy]naphthalen-2-yl]ethanone
CID 82866723

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromobutoxy)naphthalen-2-yl]ethanone?
The IUPAC name of 1-[1-(4-bromobutoxy)naphthalen-2-yl]ethanone (CID 43475231) is 1-[1-(4-bromobutoxy)naphthalen-2-yl]ethanone.
What is the SMILES notation for 1-[1-(4-bromobutoxy)naphthalen-2-yl]ethanone?
The canonical SMILES for 1-[1-(4-bromobutoxy)naphthalen-2-yl]ethanone is CC(=O)c1ccc2ccccc2c1OCCCCBr.
What is the InChIKey of 1-[1-(4-bromobutoxy)naphthalen-2-yl]ethanone?
The InChIKey is SYGCICVAKDBWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO2/c1-12(18)14-9-8-13-6-2-3-7-15(13)16(14)19-11-5-4-10-17/h2-3,6-9H,4-5,10-11H2,1H3.
What are the key properties of 1-[1-(4-bromobutoxy)naphthalen-2-yl]ethanone?
1-[1-(4-bromobutoxy)naphthalen-2-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 1-[1-(4-bromobutoxy)naphthalen-2-yl]ethanone is sourced from PubChem (CID 43475231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).