1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one

C15H19BrO3 — CID 63951721

IUPAC1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one
SMILESCOc1ccc(Br)cc1C(=O)CCC1CCCCO1
InChIInChI=1S/C15H19BrO3/c1-18-15-8-5-11(16)10-13(15)14(17)7-6-12-4-2-3-9-19-12/h5,8,10,12H,2-4,6-7,9H2,1H3
InChIKeyOFXYLLVIPMKSGF-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.99
Rot. Bonds5

About 1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one

1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one (PubChem CID 63951721) has the molecular formula C15H19BrO3 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one
PubChem CID63951721
Molecular FormulaC15H19BrO3
Molecular Weight327.22 g/mol
Exact Mass326.05
IUPAC Name1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one
SMILESCOc1ccc(Br)cc1C(=O)CCC1CCCCO1
InChIInChI=1S/C15H19BrO3/c1-18-15-8-5-11(16)10-13(15)14(17)7-6-12-4-2-3-9-19-12/h5,8,10,12H,2-4,6-7,9H2,1H3
InChIKeyOFXYLLVIPMKSGF-UHFFFAOYSA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-3-cyclopentylpropan-1-one
CID 43339908
(5-bromo-2-methoxyphenyl)-(oxan-2-yl)methanone
CID 55048137
1-(4-methoxy-2-methylphenyl)-3-(oxan-2-yl)propan-1-one
CID 114965567
1-(2,5-dibromo-4-methylphenyl)-3-(oxan-2-yl)propan-1-one
CID 81473361
1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-one
CID 115785484
1-(2-bromo-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 114976829
1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 63953943
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-(oxan-2-yl)propan-1-one
CID 104541265
3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one
CID 114975824
1-(5-bromo-1H-indol-3-yl)-3-(oxolan-2-yl)propan-1-one
CID 65154973
1-(3-bromo-4-methoxyphenyl)-4-(oxolan-2-yl)butan-2-one
CID 114964693
1-(2-fluoro-4-methoxyphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65154683

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one (CID 63951721) is 1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one is COc1ccc(Br)cc1C(=O)CCC1CCCCO1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one?
The InChIKey is OFXYLLVIPMKSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO3/c1-18-15-8-5-11(16)10-13(15)14(17)7-6-12-4-2-3-9-19-12/h5,8,10,12H,2-4,6-7,9H2,1H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one?
1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one has a molecular weight of 327.22 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one is sourced from PubChem (CID 63951721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).