1-(3-bromo-4-methoxyphenyl)-4-(oxolan-2-yl)butan-2-one

C15H19BrO3 — CID 114964693

IUPAC1-(3-bromo-4-methoxyphenyl)-4-(oxolan-2-yl)butan-2-one
SMILESCOc1ccc(CC(=O)CCC2CCCO2)cc1Br
InChIInChI=1S/C15H19BrO3/c1-18-15-7-4-11(10-14(15)16)9-12(17)5-6-13-3-2-8-19-13/h4,7,10,13H,2-3,5-6,8-9H2,1H3
InChIKeyLYKBZVHANPJLDL-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.53
Rot. Bonds6

About 1-(3-bromo-4-methoxyphenyl)-4-(oxolan-2-yl)butan-2-one

1-(3-bromo-4-methoxyphenyl)-4-(oxolan-2-yl)butan-2-one (PubChem CID 114964693) has the molecular formula C15H19BrO3 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-4-(oxolan-2-yl)butan-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-4-(oxolan-2-yl)butan-2-one
PubChem CID114964693
Molecular FormulaC15H19BrO3
Molecular Weight327.22 g/mol
Exact Mass326.05
IUPAC Name1-(3-bromo-4-methoxyphenyl)-4-(oxolan-2-yl)butan-2-one
SMILESCOc1ccc(CC(=O)CCC2CCCO2)cc1Br
InChIInChI=1S/C15H19BrO3/c1-18-15-7-4-11(10-14(15)16)9-12(17)5-6-13-3-2-8-19-13/h4,7,10,13H,2-3,5-6,8-9H2,1H3
InChIKeyLYKBZVHANPJLDL-UHFFFAOYSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-2-one
CID 65155375
1-(3-bromo-4-methoxyphenyl)-4-piperidin-4-ylbutan-2-one
CID 116563510
1-(4-ethylphenyl)-4-(oxolan-2-yl)butan-2-one
CID 114963451
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 95158953
1-(4-bromophenyl)-4-(oxan-2-yl)butan-2-one
CID 63952355
2-[(3-bromo-4-methoxyphenyl)methoxymethyl]oxolane
CID 54970562
1-(4-iodophenyl)-4-(oxolan-2-yl)butan-2-one
CID 114974166
2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone
CID 64982207
2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone
CID 54971754
1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one
CID 63951721
2-[3-(3-bromo-4-methoxyphenyl)-3-chloropropyl]oxolane
CID 65158142
1-(3,4-dichlorophenyl)-5-(oxolan-2-yl)pentan-2-one
CID 65167105

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-4-(oxolan-2-yl)butan-2-one?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-4-(oxolan-2-yl)butan-2-one (CID 114964693) is 1-(3-bromo-4-methoxyphenyl)-4-(oxolan-2-yl)butan-2-one.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-4-(oxolan-2-yl)butan-2-one?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-4-(oxolan-2-yl)butan-2-one is COc1ccc(CC(=O)CCC2CCCO2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-4-(oxolan-2-yl)butan-2-one?
The InChIKey is LYKBZVHANPJLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO3/c1-18-15-7-4-11(10-14(15)16)9-12(17)5-6-13-3-2-8-19-13/h4,7,10,13H,2-3,5-6,8-9H2,1H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-4-(oxolan-2-yl)butan-2-one?
1-(3-bromo-4-methoxyphenyl)-4-(oxolan-2-yl)butan-2-one has a molecular weight of 327.22 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-4-(oxolan-2-yl)butan-2-one is sourced from PubChem (CID 114964693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).