5-[(4-bromo-3-methylphenoxy)methyl]oxolane-2-carboxylic acid

C13H15BrO4 — CID 83132991

IUPAC5-[(4-bromo-3-methylphenoxy)methyl]oxolane-2-carboxylic acid
SMILESCc1cc(OCC2CCC(C(=O)O)O2)ccc1Br
InChIInChI=1S/C13H15BrO4/c1-8-6-9(2-4-11(8)14)17-7-10-3-5-12(18-10)13(15)16/h2,4,6,10,12H,3,5,7H2,1H3,(H,15,16)
InChIKeyPQVJCBXOZOFTMI-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.77
Rot. Bonds4

About 5-[(4-bromo-3-methylphenoxy)methyl]oxolane-2-carboxylic acid

5-[(4-bromo-3-methylphenoxy)methyl]oxolane-2-carboxylic acid (PubChem CID 83132991) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is 5-[(4-bromo-3-methylphenoxy)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromo-3-methylphenoxy)methyl]oxolane-2-carboxylic acid
PubChem CID83132991
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name5-[(4-bromo-3-methylphenoxy)methyl]oxolane-2-carboxylic acid
SMILESCc1cc(OCC2CCC(C(=O)O)O2)ccc1Br
InChIInChI=1S/C13H15BrO4/c1-8-6-9(2-4-11(8)14)17-7-10-3-5-12(18-10)13(15)16/h2,4,6,10,12H,3,5,7H2,1H3,(H,15,16)
InChIKeyPQVJCBXOZOFTMI-UHFFFAOYSA-N
XLogP2.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3,4-dimethylphenoxy)methyl]oxolane-2-carboxylic acid
CID 62299571
5-[(4-chloro-3-methylphenoxy)methyl]oxolane-2-carboxylic acid
CID 62298691
5-[(2,6-dibromophenoxy)methyl]oxolane-2-carboxylic acid
CID 62299573
1-[5-[(4-bromo-3-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine
CID 83134356
5-[[3-(dimethylamino)phenoxy]methyl]oxolane-2-carboxylic acid
CID 62300799
5-[(3-bromo-5-fluorophenoxy)methyl]oxolane-2-carboxylic acid
CID 81322292
5-[[4-(3-oxobutyl)phenoxy]methyl]oxolane-2-carboxylic acid
CID 62301158
5-[(2,6-dimethoxy-4-methylphenoxy)methyl]oxolane-2-carboxylic acid
CID 62298871
5-[[3-(trifluoromethyl)phenoxy]methyl]oxolane-2-carboxylic acid
CID 62298692
2-(4-bromo-3-methylphenoxy)-1-cyclohexylethanone
CID 113449053
5-[(2,4,6-triiodophenoxy)methyl]oxolane-2-carboxylic acid
CID 55187019
2-(4-bromo-3-methylphenoxy)-1-cyclopentylethanone
CID 104752208

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-methylphenoxy)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(4-bromo-3-methylphenoxy)methyl]oxolane-2-carboxylic acid (CID 83132991) is 5-[(4-bromo-3-methylphenoxy)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(4-bromo-3-methylphenoxy)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(4-bromo-3-methylphenoxy)methyl]oxolane-2-carboxylic acid is Cc1cc(OCC2CCC(C(=O)O)O2)ccc1Br.
What is the InChIKey of 5-[(4-bromo-3-methylphenoxy)methyl]oxolane-2-carboxylic acid?
The InChIKey is PQVJCBXOZOFTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-8-6-9(2-4-11(8)14)17-7-10-3-5-12(18-10)13(15)16/h2,4,6,10,12H,3,5,7H2,1H3,(H,15,16).
What are the key properties of 5-[(4-bromo-3-methylphenoxy)methyl]oxolane-2-carboxylic acid?
5-[(4-bromo-3-methylphenoxy)methyl]oxolane-2-carboxylic acid has a molecular weight of 315.16 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-methylphenoxy)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 83132991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).