5-bromo-1-(2-methoxynaphthalen-1-yl)pentan-1-one

C16H17BrO2 — CID 146007275

IUPAC5-bromo-1-(2-methoxynaphthalen-1-yl)pentan-1-one
SMILESCOc1ccc2ccccc2c1C(=O)CCCCBr
InChIInChI=1S/C16H17BrO2/c1-19-15-10-9-12-6-2-3-7-13(12)16(15)14(18)8-4-5-11-17/h2-3,6-7,9-10H,4-5,8,11H2,1H3
InChIKeyJVYLIFURUXBEOX-UHFFFAOYSA-N
MW321.21 g/mol
LogP4.60
Rot. Bonds6

About 5-bromo-1-(2-methoxynaphthalen-1-yl)pentan-1-one

5-bromo-1-(2-methoxynaphthalen-1-yl)pentan-1-one (PubChem CID 146007275) has the molecular formula C16H17BrO2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 5-bromo-1-(2-methoxynaphthalen-1-yl)pentan-1-one.

Molecular Properties

Compound Name5-bromo-1-(2-methoxynaphthalen-1-yl)pentan-1-one
PubChem CID146007275
Molecular FormulaC16H17BrO2
Molecular Weight321.21 g/mol
Exact Mass320.04
IUPAC Name5-bromo-1-(2-methoxynaphthalen-1-yl)pentan-1-one
SMILESCOc1ccc2ccccc2c1C(=O)CCCCBr
InChIInChI=1S/C16H17BrO2/c1-19-15-10-9-12-6-2-3-7-13(12)16(15)14(18)8-4-5-11-17/h2-3,6-7,9-10H,4-5,8,11H2,1H3
InChIKeyJVYLIFURUXBEOX-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

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5-bromo-1-(2-methoxy-5-methylphenyl)pentan-1-one
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2-bromo-1-(2-butoxynaphthalen-1-yl)ethanone
CID 126570485
11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one
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methyl 4-(2-ethoxynaphthalen-1-yl)-4-oxobutanoate
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2-methoxynaphthalen-1-yl)pentan-1-one?
The IUPAC name of 5-bromo-1-(2-methoxynaphthalen-1-yl)pentan-1-one (CID 146007275) is 5-bromo-1-(2-methoxynaphthalen-1-yl)pentan-1-one.
What is the SMILES notation for 5-bromo-1-(2-methoxynaphthalen-1-yl)pentan-1-one?
The canonical SMILES for 5-bromo-1-(2-methoxynaphthalen-1-yl)pentan-1-one is COc1ccc2ccccc2c1C(=O)CCCCBr.
What is the InChIKey of 5-bromo-1-(2-methoxynaphthalen-1-yl)pentan-1-one?
The InChIKey is JVYLIFURUXBEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO2/c1-19-15-10-9-12-6-2-3-7-13(12)16(15)14(18)8-4-5-11-17/h2-3,6-7,9-10H,4-5,8,11H2,1H3.
What are the key properties of 5-bromo-1-(2-methoxynaphthalen-1-yl)pentan-1-one?
5-bromo-1-(2-methoxynaphthalen-1-yl)pentan-1-one 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 5-bromo-1-(2-methoxynaphthalen-1-yl)pentan-1-one is sourced from PubChem (CID 146007275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).