(2-bromo-4-methoxyphenyl)-(5-methyloxolan-3-yl)methanone

C13H15BrO3 — CID 114824771

IUPAC(2-bromo-4-methoxyphenyl)-(5-methyloxolan-3-yl)methanone
SMILESCOc1ccc(C(=O)C2COC(C)C2)c(Br)c1
InChIInChI=1S/C13H15BrO3/c1-8-5-9(7-17-8)13(15)11-4-3-10(16-2)6-12(11)14/h3-4,6,8-9H,5,7H2,1-2H3
InChIKeyRVKHOMAZICUBBO-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.07
Rot. Bonds3

About (2-bromo-4-methoxyphenyl)-(5-methyloxolan-3-yl)methanone

(2-bromo-4-methoxyphenyl)-(5-methyloxolan-3-yl)methanone (PubChem CID 114824771) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is (2-bromo-4-methoxyphenyl)-(5-methyloxolan-3-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-methoxyphenyl)-(5-methyloxolan-3-yl)methanone
PubChem CID114824771
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name(2-bromo-4-methoxyphenyl)-(5-methyloxolan-3-yl)methanone
SMILESCOc1ccc(C(=O)C2COC(C)C2)c(Br)c1
InChIInChI=1S/C13H15BrO3/c1-8-5-9(7-17-8)13(15)11-4-3-10(16-2)6-12(11)14/h3-4,6,8-9H,5,7H2,1-2H3
InChIKeyRVKHOMAZICUBBO-UHFFFAOYSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methoxy-2-methylphenyl)-(5-methyloxolan-3-yl)methanone
CID 114965478
(3-methoxyphenyl)-(5-methyloxolan-3-yl)methanone
CID 114962440
(2-bromo-4,6-dimethoxyphenyl)-(5-methyloxolan-3-yl)methanone
CID 114824821
(3-bromothiophen-2-yl)-(5-methyloxolan-3-yl)methanone
CID 114824828
(2-bromo-5-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone
CID 105105211
(3-methoxythiophen-2-yl)-(5-methyloxolan-3-yl)methanone
CID 114824833
(2-bromo-4-methoxyphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 172647327
(4-methoxy-2-methylphenyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 171947158
(5-methyloxolan-3-yl)-(4-propoxyphenyl)methanone
CID 114971025
2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanone
CID 114964753
(3,4-difluorophenyl)-(5-methyloxolan-3-yl)methanone
CID 114824695
1,2-dihydroacenaphthylen-5-yl-(5-methyloxolan-3-yl)methanone
CID 114939130

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methoxyphenyl)-(5-methyloxolan-3-yl)methanone?
The IUPAC name of (2-bromo-4-methoxyphenyl)-(5-methyloxolan-3-yl)methanone (CID 114824771) is (2-bromo-4-methoxyphenyl)-(5-methyloxolan-3-yl)methanone.
What is the SMILES notation for (2-bromo-4-methoxyphenyl)-(5-methyloxolan-3-yl)methanone?
The canonical SMILES for (2-bromo-4-methoxyphenyl)-(5-methyloxolan-3-yl)methanone is COc1ccc(C(=O)C2COC(C)C2)c(Br)c1.
What is the InChIKey of (2-bromo-4-methoxyphenyl)-(5-methyloxolan-3-yl)methanone?
The InChIKey is RVKHOMAZICUBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-8-5-9(7-17-8)13(15)11-4-3-10(16-2)6-12(11)14/h3-4,6,8-9H,5,7H2,1-2H3.
What are the key properties of (2-bromo-4-methoxyphenyl)-(5-methyloxolan-3-yl)methanone?
(2-bromo-4-methoxyphenyl)-(5-methyloxolan-3-yl)methanone has a molecular weight of 299.16 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methoxyphenyl)-(5-methyloxolan-3-yl)methanone is sourced from PubChem (CID 114824771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).