3-[(2-bromo-5-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid

C14H17BrO4 — CID 114533873

IUPAC3-[(2-bromo-5-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid
SMILESCOc1ccc(Br)c(CC2(C(=O)O)CCOC2C)c1
InChIInChI=1S/C14H17BrO4/c1-9-14(13(16)17,5-6-19-9)8-10-7-11(18-2)3-4-12(10)15/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyLIFYZARFGHIBAH-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.88
Rot. Bonds4

About 3-[(2-bromo-5-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid

3-[(2-bromo-5-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid (PubChem CID 114533873) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-bromo-5-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid
PubChem CID114533873
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name3-[(2-bromo-5-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid
SMILESCOc1ccc(Br)c(CC2(C(=O)O)CCOC2C)c1
InChIInChI=1S/C14H17BrO4/c1-9-14(13(16)17,5-6-19-9)8-10-7-11(18-2)3-4-12(10)15/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyLIFYZARFGHIBAH-UHFFFAOYSA-N
XLogP2.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-[(2-bromo-5-methoxyphenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-2-amine
CID 114534710
2-(2-bromo-5-methoxyphenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 59837550
2-(2-bromo-5-methoxyphenyl)-1-(2-methyloxolan-3-yl)ethanone
CID 114973642
[4-[(2-bromo-5-methoxyphenyl)methyl]oxan-4-yl]methanamine
CID 65326731
2-(2-bromo-5-methoxyphenyl)-1-(1-hydroxycyclohexyl)ethanone
CID 103449739
1-bromo-2-[(3-bromo-1-methylcyclopentyl)methyl]-4-methoxybenzene
CID 116540736
1-(1-aminocyclohexyl)-2-(2-bromo-5-methoxyphenyl)ethanone
CID 116550607
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66026670
3-[(2-bromo-5-methoxyphenyl)methyl]-3-methylcyclopentan-1-one
CID 116538441
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65323230
3-amino-1-[(2-bromo-5-methoxyphenyl)methyl]cyclopentan-1-ol
CID 80561589
[3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-yl]methanol
CID 66060298

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid?
The IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid (CID 114533873) is 3-[(2-bromo-5-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(2-bromo-5-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid?
The canonical SMILES for 3-[(2-bromo-5-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid is COc1ccc(Br)c(CC2(C(=O)O)CCOC2C)c1.
What is the InChIKey of 3-[(2-bromo-5-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid?
The InChIKey is LIFYZARFGHIBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-9-14(13(16)17,5-6-19-9)8-10-7-11(18-2)3-4-12(10)15/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2-bromo-5-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid?
3-[(2-bromo-5-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid has a molecular weight of 329.19 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 114533873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).