5-[(2-bromo-4-tert-butylphenoxy)methyl]furan-2-carboxylic acid

C16H17BrO4 — CID 20993310

IUPAC5-[(2-bromo-4-tert-butylphenoxy)methyl]furan-2-carboxylic acid
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)O)o2)c(Br)c1
InChIInChI=1S/C16H17BrO4/c1-16(2,3)10-4-6-13(12(17)8-10)20-9-11-5-7-14(21-11)15(18)19/h4-8H,9H2,1-3H3,(H,18,19)
InChIKeyBFPBESXGOFWORT-UHFFFAOYSA-N
MW353.21 g/mol
LogP4.62
Rot. Bonds4

About 5-[(2-bromo-4-tert-butylphenoxy)methyl]furan-2-carboxylic acid

5-[(2-bromo-4-tert-butylphenoxy)methyl]furan-2-carboxylic acid (PubChem CID 20993310) has the molecular formula C16H17BrO4 and a molecular weight of 353.21 g/mol. Its IUPAC name is 5-[(2-bromo-4-tert-butylphenoxy)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-bromo-4-tert-butylphenoxy)methyl]furan-2-carboxylic acid
PubChem CID20993310
Molecular FormulaC16H17BrO4
Molecular Weight353.21 g/mol
Exact Mass352.03
IUPAC Name5-[(2-bromo-4-tert-butylphenoxy)methyl]furan-2-carboxylic acid
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)O)o2)c(Br)c1
InChIInChI=1S/C16H17BrO4/c1-16(2,3)10-4-6-13(12(17)8-10)20-9-11-5-7-14(21-11)15(18)19/h4-8H,9H2,1-3H3,(H,18,19)
InChIKeyBFPBESXGOFWORT-UHFFFAOYSA-N
XLogP4.62
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid
CID 7138841
5-[(2-bromo-6-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid
CID 22684980
2-bromo-4-tert-butyl-1-phenylmethoxybenzene
CID 15152030
2-[(2-bromo-4-tert-butylphenoxy)methyl]benzoic acid
CID 22680482
5-[(2-bromo-5-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 103009522
5-[(2,5-dichlorophenoxy)methyl]furan-2-carboxylic acid
CID 725870
methyl 5-[(2-bromo-4-formylphenoxy)methyl]furan-2-carboxylate
CID 28913563
5-[(3-bromo-4-fluorophenoxy)methyl]furan-2-carboxylic acid
CID 83233800
5-[(4-formyl-2-methoxyphenoxy)methyl]furan-2-carboxylic acid
CID 1266840
5-[[4-(2-cyclohexylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid
CID 10382765
5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid
CID 725878
5-[(2-acetylphenoxy)methyl]furan-2-carboxylic acid
CID 4683142

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-tert-butylphenoxy)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(2-bromo-4-tert-butylphenoxy)methyl]furan-2-carboxylic acid (CID 20993310) is 5-[(2-bromo-4-tert-butylphenoxy)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(2-bromo-4-tert-butylphenoxy)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(2-bromo-4-tert-butylphenoxy)methyl]furan-2-carboxylic acid is CC(C)(C)c1ccc(OCc2ccc(C(=O)O)o2)c(Br)c1.
What is the InChIKey of 5-[(2-bromo-4-tert-butylphenoxy)methyl]furan-2-carboxylic acid?
The InChIKey is BFPBESXGOFWORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO4/c1-16(2,3)10-4-6-13(12(17)8-10)20-9-11-5-7-14(21-11)15(18)19/h4-8H,9H2,1-3H3,(H,18,19).
What are the key properties of 5-[(2-bromo-4-tert-butylphenoxy)methyl]furan-2-carboxylic acid?
5-[(2-bromo-4-tert-butylphenoxy)methyl]furan-2-carboxylic acid has a molecular weight of 353.21 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-tert-butylphenoxy)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 20993310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).