(2-bromo-4,6-dimethoxyphenyl)-(5-methyloxolan-3-yl)methanone

C14H17BrO4 — CID 114824821

IUPAC(2-bromo-4,6-dimethoxyphenyl)-(5-methyloxolan-3-yl)methanone
SMILESCOc1cc(Br)c(C(=O)C2COC(C)C2)c(OC)c1
InChIInChI=1S/C14H17BrO4/c1-8-4-9(7-19-8)14(16)13-11(15)5-10(17-2)6-12(13)18-3/h5-6,8-9H,4,7H2,1-3H3
InChIKeyVZSYSRMYPWUAFV-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.07
Rot. Bonds4

About (2-bromo-4,6-dimethoxyphenyl)-(5-methyloxolan-3-yl)methanone

(2-bromo-4,6-dimethoxyphenyl)-(5-methyloxolan-3-yl)methanone (PubChem CID 114824821) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is (2-bromo-4,6-dimethoxyphenyl)-(5-methyloxolan-3-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4,6-dimethoxyphenyl)-(5-methyloxolan-3-yl)methanone
PubChem CID114824821
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name(2-bromo-4,6-dimethoxyphenyl)-(5-methyloxolan-3-yl)methanone
SMILESCOc1cc(Br)c(C(=O)C2COC(C)C2)c(OC)c1
InChIInChI=1S/C14H17BrO4/c1-8-4-9(7-19-8)14(16)13-11(15)5-10(17-2)6-12(13)18-3/h5-6,8-9H,4,7H2,1-3H3
InChIKeyVZSYSRMYPWUAFV-UHFFFAOYSA-N
XLogP3.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-bromo-4-methoxyphenyl)-(5-methyloxolan-3-yl)methanone
CID 114824771
(3-methoxyphenyl)-(5-methyloxolan-3-yl)methanone
CID 114962440
(3-methoxythiophen-2-yl)-(5-methyloxolan-3-yl)methanone
CID 114824833
(4-methoxy-2-methylphenyl)-(5-methyloxolan-3-yl)methanone
CID 114965478
(3-bromothiophen-2-yl)-(5-methyloxolan-3-yl)methanone
CID 114824828
1-(2-bromo-4,6-dimethoxyphenyl)prop-2-yn-1-one
CID 142747648
1-(2-bromo-4,6-dimethoxyphenyl)-3-chloropropan-1-one
CID 104645831
(2-chloro-4,6-dimethoxyphenyl)-cyclopropylmethanone
CID 90303693
2-(2-methoxy-5-methylphenyl)-1-(5-methyloxolan-3-yl)ethanone
CID 114965714
(2-bromo-4,6-dimethoxyphenyl)-(3-bromo-5-methylphenyl)methanone
CID 104851039
2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanone
CID 114964753
(2-bromo-4,6-dimethoxyphenyl)-(3-chloro-4-fluorophenyl)methanone
CID 82873343

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,6-dimethoxyphenyl)-(5-methyloxolan-3-yl)methanone?
The IUPAC name of (2-bromo-4,6-dimethoxyphenyl)-(5-methyloxolan-3-yl)methanone (CID 114824821) is (2-bromo-4,6-dimethoxyphenyl)-(5-methyloxolan-3-yl)methanone.
What is the SMILES notation for (2-bromo-4,6-dimethoxyphenyl)-(5-methyloxolan-3-yl)methanone?
The canonical SMILES for (2-bromo-4,6-dimethoxyphenyl)-(5-methyloxolan-3-yl)methanone is COc1cc(Br)c(C(=O)C2COC(C)C2)c(OC)c1.
What is the InChIKey of (2-bromo-4,6-dimethoxyphenyl)-(5-methyloxolan-3-yl)methanone?
The InChIKey is VZSYSRMYPWUAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-8-4-9(7-19-8)14(16)13-11(15)5-10(17-2)6-12(13)18-3/h5-6,8-9H,4,7H2,1-3H3.
What are the key properties of (2-bromo-4,6-dimethoxyphenyl)-(5-methyloxolan-3-yl)methanone?
(2-bromo-4,6-dimethoxyphenyl)-(5-methyloxolan-3-yl)methanone has a molecular weight of 329.19 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,6-dimethoxyphenyl)-(5-methyloxolan-3-yl)methanone is sourced from PubChem (CID 114824821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).