5-[(2,6-dibromophenoxy)methyl]oxolane-2-carboxylic acid

C12H12Br2O4 — CID 62299573

IUPAC5-[(2,6-dibromophenoxy)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(COc2c(Br)cccc2Br)O1
InChIInChI=1S/C12H12Br2O4/c13-8-2-1-3-9(14)11(8)17-6-7-4-5-10(18-7)12(15)16/h1-3,7,10H,4-6H2,(H,15,16)
InChIKeyIUIJILMBMIXUAA-UHFFFAOYSA-N
MW380.03 g/mol
LogP3.22
Rot. Bonds4

About 5-[(2,6-dibromophenoxy)methyl]oxolane-2-carboxylic acid

5-[(2,6-dibromophenoxy)methyl]oxolane-2-carboxylic acid (PubChem CID 62299573) has the molecular formula C12H12Br2O4 and a molecular weight of 380.03 g/mol. Its IUPAC name is 5-[(2,6-dibromophenoxy)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,6-dibromophenoxy)methyl]oxolane-2-carboxylic acid
PubChem CID62299573
Molecular FormulaC12H12Br2O4
Molecular Weight380.03 g/mol
Exact Mass377.91
IUPAC Name5-[(2,6-dibromophenoxy)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(COc2c(Br)cccc2Br)O1
InChIInChI=1S/C12H12Br2O4/c13-8-2-1-3-9(14)11(8)17-6-7-4-5-10(18-7)12(15)16/h1-3,7,10H,4-6H2,(H,15,16)
InChIKeyIUIJILMBMIXUAA-UHFFFAOYSA-N
XLogP3.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.03
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-bromo-3-methylphenoxy)methyl]oxolane-2-carboxylic acid
CID 83132991
5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]oxolane-2-carboxylic acid
CID 62299764
5-[(2,4,6-triiodophenoxy)methyl]oxolane-2-carboxylic acid
CID 55187019
5-[(2,6-dimethoxy-4-methylphenoxy)methyl]oxolane-2-carboxylic acid
CID 62298871
5-[(3,4-dimethylphenoxy)methyl]oxolane-2-carboxylic acid
CID 62299571
5-[(2-fluorophenoxy)methyl]oxolane-2-carboxylic acid
CID 62299212
5-[(4-chloro-3-methylphenoxy)methyl]oxolane-2-carboxylic acid
CID 62298691
5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carboxylic acid
CID 62299393
5-[[3-(trifluoromethyl)phenoxy]methyl]oxolane-2-carboxylic acid
CID 62298692
5-[[3-(dimethylamino)phenoxy]methyl]oxolane-2-carboxylic acid
CID 62300799
5-[(3-bromo-5-fluorophenoxy)methyl]oxolane-2-carboxylic acid
CID 81322292
5-[(2-chlorophenyl)methoxymethyl]oxolane-2-carboxylic acid
CID 62300450

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dibromophenoxy)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(2,6-dibromophenoxy)methyl]oxolane-2-carboxylic acid (CID 62299573) is 5-[(2,6-dibromophenoxy)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(2,6-dibromophenoxy)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(2,6-dibromophenoxy)methyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(COc2c(Br)cccc2Br)O1.
What is the InChIKey of 5-[(2,6-dibromophenoxy)methyl]oxolane-2-carboxylic acid?
The InChIKey is IUIJILMBMIXUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2O4/c13-8-2-1-3-9(14)11(8)17-6-7-4-5-10(18-7)12(15)16/h1-3,7,10H,4-6H2,(H,15,16).
What are the key properties of 5-[(2,6-dibromophenoxy)methyl]oxolane-2-carboxylic acid?
5-[(2,6-dibromophenoxy)methyl]oxolane-2-carboxylic acid has a molecular weight of 380.03 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dibromophenoxy)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62299573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).