2-(2-bromo-5-methoxyphenyl)-1-(2-methyloxolan-3-yl)ethanone

C14H17BrO3 — CID 114973642

IUPAC2-(2-bromo-5-methoxyphenyl)-1-(2-methyloxolan-3-yl)ethanone
SMILESCOc1ccc(Br)c(CC(=O)C2CCOC2C)c1
InChIInChI=1S/C14H17BrO3/c1-9-12(5-6-18-9)14(16)8-10-7-11(17-2)3-4-13(10)15/h3-4,7,9,12H,5-6,8H2,1-2H3
InChIKeyHCGDUSVMZDIIMR-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.99
Rot. Bonds4

About 2-(2-bromo-5-methoxyphenyl)-1-(2-methyloxolan-3-yl)ethanone

2-(2-bromo-5-methoxyphenyl)-1-(2-methyloxolan-3-yl)ethanone (PubChem CID 114973642) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 2-(2-bromo-5-methoxyphenyl)-1-(2-methyloxolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-5-methoxyphenyl)-1-(2-methyloxolan-3-yl)ethanone
PubChem CID114973642
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name2-(2-bromo-5-methoxyphenyl)-1-(2-methyloxolan-3-yl)ethanone
SMILESCOc1ccc(Br)c(CC(=O)C2CCOC2C)c1
InChIInChI=1S/C14H17BrO3/c1-9-12(5-6-18-9)14(16)8-10-7-11(17-2)3-4-13(10)15/h3-4,7,9,12H,5-6,8H2,1-2H3
InChIKeyHCGDUSVMZDIIMR-UHFFFAOYSA-N
XLogP2.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-2-(2-bromo-5-methoxyphenyl)ethanone
CID 113383409
2-(2-bromo-5-methoxyphenyl)-1-(thiolan-2-yl)ethanone
CID 80621821
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(2-bromo-5-methoxyphenyl)ethanone
CID 116549351
2-(2-bromo-5-methoxyphenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone
CID 116587882
1-(2-bromo-5-methoxyphenyl)-3-cyclopropylbutan-2-one
CID 114973628
(2R,3S)-N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120926162
5-methoxy-2-[(2-methyloxolane-3-carbonyl)amino]benzoic acid
CID 115410893
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one
CID 65327428
2-(2-chloro-4-methylphenyl)-1-(2-methyloxolan-3-yl)ethanone
CID 106865766
4-(2-bromo-5-methoxyphenyl)-1-cyclopropylbutan-1-one
CID 65325759
3-[(2-bromo-5-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid
CID 114533873
(2S,3S)-1-[2-(2-bromo-5-methoxyphenyl)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116462

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methoxyphenyl)-1-(2-methyloxolan-3-yl)ethanone?
The IUPAC name of 2-(2-bromo-5-methoxyphenyl)-1-(2-methyloxolan-3-yl)ethanone (CID 114973642) is 2-(2-bromo-5-methoxyphenyl)-1-(2-methyloxolan-3-yl)ethanone.
What is the SMILES notation for 2-(2-bromo-5-methoxyphenyl)-1-(2-methyloxolan-3-yl)ethanone?
The canonical SMILES for 2-(2-bromo-5-methoxyphenyl)-1-(2-methyloxolan-3-yl)ethanone is COc1ccc(Br)c(CC(=O)C2CCOC2C)c1.
What is the InChIKey of 2-(2-bromo-5-methoxyphenyl)-1-(2-methyloxolan-3-yl)ethanone?
The InChIKey is HCGDUSVMZDIIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-9-12(5-6-18-9)14(16)8-10-7-11(17-2)3-4-13(10)15/h3-4,7,9,12H,5-6,8H2,1-2H3.
What are the key properties of 2-(2-bromo-5-methoxyphenyl)-1-(2-methyloxolan-3-yl)ethanone?
2-(2-bromo-5-methoxyphenyl)-1-(2-methyloxolan-3-yl)ethanone has a molecular weight of 313.19 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methoxyphenyl)-1-(2-methyloxolan-3-yl)ethanone is sourced from PubChem (CID 114973642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).