1-[4-[2-(bromomethyl)pentoxy]-3-methoxyphenyl]ethanone

C15H21BrO3 — CID 65010866

IUPAC1-[4-[2-(bromomethyl)pentoxy]-3-methoxyphenyl]ethanone
SMILESCCCC(CBr)COc1ccc(C(C)=O)cc1OC
InChIInChI=1S/C15H21BrO3/c1-4-5-12(9-16)10-19-14-7-6-13(11(2)17)8-15(14)18-3/h6-8,12H,4-5,9-10H2,1-3H3
InChIKeyTWFKBRHUYXLYPN-UHFFFAOYSA-N
MW329.23 g/mol
LogP4.09
Rot. Bonds8

About 1-[4-[2-(bromomethyl)pentoxy]-3-methoxyphenyl]ethanone

1-[4-[2-(bromomethyl)pentoxy]-3-methoxyphenyl]ethanone (PubChem CID 65010866) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is 1-[4-[2-(bromomethyl)pentoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(bromomethyl)pentoxy]-3-methoxyphenyl]ethanone
PubChem CID65010866
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name1-[4-[2-(bromomethyl)pentoxy]-3-methoxyphenyl]ethanone
SMILESCCCC(CBr)COc1ccc(C(C)=O)cc1OC
InChIInChI=1S/C15H21BrO3/c1-4-5-12(9-16)10-19-14-7-6-13(11(2)17)8-15(14)18-3/h6-8,12H,4-5,9-10H2,1-3H3
InChIKeyTWFKBRHUYXLYPN-UHFFFAOYSA-N
XLogP4.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-ethylhexoxy)-3-methoxyphenyl]ethanone
CID 63531574
3-(4-acetyl-2-methoxyphenoxy)-2-methylpropanoic acid
CID 43537568
1-[4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxyphenyl]ethanone
CID 64759126
1-(4-acetyl-2-methoxyphenoxy)butan-2-one
CID 62041056
1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethoxy]-3-methoxyphenyl]ethanone
CID 109414325
2-bromo-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 11514957
1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 51623805
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
1-[4-(1-chloropropoxy)-3-methoxyphenyl]ethanone
CID 22015651
1-[2-(bromomethyl)butoxy]-4-ethyl-2-methoxybenzene
CID 107664512
1-[4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-methoxyphenyl]ethanone
CID 65008577

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(bromomethyl)pentoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[2-(bromomethyl)pentoxy]-3-methoxyphenyl]ethanone (CID 65010866) is 1-[4-[2-(bromomethyl)pentoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(bromomethyl)pentoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[2-(bromomethyl)pentoxy]-3-methoxyphenyl]ethanone is CCCC(CBr)COc1ccc(C(C)=O)cc1OC.
What is the InChIKey of 1-[4-[2-(bromomethyl)pentoxy]-3-methoxyphenyl]ethanone?
The InChIKey is TWFKBRHUYXLYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-4-5-12(9-16)10-19-14-7-6-13(11(2)17)8-15(14)18-3/h6-8,12H,4-5,9-10H2,1-3H3.
What are the key properties of 1-[4-[2-(bromomethyl)pentoxy]-3-methoxyphenyl]ethanone?
1-[4-[2-(bromomethyl)pentoxy]-3-methoxyphenyl]ethanone has a molecular weight of 329.23 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(bromomethyl)pentoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 65010866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).