4-chloro-1-(2-methoxynaphthalen-1-yl)butan-1-one

C15H15ClO2 — CID 82051001

IUPAC4-chloro-1-(2-methoxynaphthalen-1-yl)butan-1-one
SMILESCOc1ccc2ccccc2c1C(=O)CCCCl
InChIInChI=1S/C15H15ClO2/c1-18-14-9-8-11-5-2-3-6-12(11)15(14)13(17)7-4-10-16/h2-3,5-6,8-9H,4,7,10H2,1H3
InChIKeyUPIPGMDVURDRGV-UHFFFAOYSA-N
MW262.74 g/mol
LogP4.05
Rot. Bonds5

About 4-chloro-1-(2-methoxynaphthalen-1-yl)butan-1-one

4-chloro-1-(2-methoxynaphthalen-1-yl)butan-1-one (PubChem CID 82051001) has the molecular formula C15H15ClO2 and a molecular weight of 262.74 g/mol. Its IUPAC name is 4-chloro-1-(2-methoxynaphthalen-1-yl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(2-methoxynaphthalen-1-yl)butan-1-one
PubChem CID82051001
Molecular FormulaC15H15ClO2
Molecular Weight262.74 g/mol
Exact Mass262.08
IUPAC Name4-chloro-1-(2-methoxynaphthalen-1-yl)butan-1-one
SMILESCOc1ccc2ccccc2c1C(=O)CCCCl
InChIInChI=1S/C15H15ClO2/c1-18-14-9-8-11-5-2-3-6-12(11)15(14)13(17)7-4-10-16/h2-3,5-6,8-9H,4,7,10H2,1H3
InChIKeyUPIPGMDVURDRGV-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(2-methoxynaphthalen-1-yl)-3-pyrrolidin-1-ylpropan-1-one
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1-(2-propoxynaphthalen-1-yl)butan-1-one
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CID 82550382
2-methoxy-N,N-dimethylnaphthalene-1-carboxamide
CID 23279235
2-chloro-2,2-difluoro-1-(2-methoxynaphthalen-1-yl)ethanone
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2-bromo-1-(2-butoxynaphthalen-1-yl)ethanone
CID 126570485
[amino-(2-methoxynaphthalen-1-yl)methylidene]azanium
CID 6347163
1-(2-methoxynaphthalen-1-yl)-2-(4-methylpiperidin-1-yl)ethanone
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CID 170886868

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-methoxynaphthalen-1-yl)butan-1-one?
The IUPAC name of 4-chloro-1-(2-methoxynaphthalen-1-yl)butan-1-one (CID 82051001) is 4-chloro-1-(2-methoxynaphthalen-1-yl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(2-methoxynaphthalen-1-yl)butan-1-one?
The canonical SMILES for 4-chloro-1-(2-methoxynaphthalen-1-yl)butan-1-one is COc1ccc2ccccc2c1C(=O)CCCCl.
What is the InChIKey of 4-chloro-1-(2-methoxynaphthalen-1-yl)butan-1-one?
The InChIKey is UPIPGMDVURDRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO2/c1-18-14-9-8-11-5-2-3-6-12(11)15(14)13(17)7-4-10-16/h2-3,5-6,8-9H,4,7,10H2,1H3.
What are the key properties of 4-chloro-1-(2-methoxynaphthalen-1-yl)butan-1-one?
4-chloro-1-(2-methoxynaphthalen-1-yl)butan-1-one has a molecular weight of 262.74 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-methoxynaphthalen-1-yl)butan-1-one is sourced from PubChem (CID 82051001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).