5-[(2-bromo-6-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid

C18H21BrO4 — CID 22684980

IUPAC5-[(2-bromo-6-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid
SMILESCCc1cc(Br)c(OCc2ccc(C(=O)O)o2)c(C(C)(C)C)c1
InChIInChI=1S/C18H21BrO4/c1-5-11-8-13(18(2,3)4)16(14(19)9-11)22-10-12-6-7-15(23-12)17(20)21/h6-9H,5,10H2,1-4H3,(H,20,21)
InChIKeyDIQHBKWTRIBBSS-UHFFFAOYSA-N
MW381.27 g/mol
LogP5.18
Rot. Bonds5

About 5-[(2-bromo-6-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid

5-[(2-bromo-6-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid (PubChem CID 22684980) has the molecular formula C18H21BrO4 and a molecular weight of 381.27 g/mol. Its IUPAC name is 5-[(2-bromo-6-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-bromo-6-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid
PubChem CID22684980
Molecular FormulaC18H21BrO4
Molecular Weight381.27 g/mol
Exact Mass380.06
IUPAC Name5-[(2-bromo-6-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid
SMILESCCc1cc(Br)c(OCc2ccc(C(=O)O)o2)c(C(C)(C)C)c1
InChIInChI=1S/C18H21BrO4/c1-5-11-8-13(18(2,3)4)16(14(19)9-11)22-10-12-6-7-15(23-12)17(20)21/h6-9H,5,10H2,1-4H3,(H,20,21)
InChIKeyDIQHBKWTRIBBSS-UHFFFAOYSA-N
XLogP5.18
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.27
LogP ≤ 55.18
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-4-tert-butylphenoxy)methyl]furan-2-carboxylic acid
CID 20993310
4-(2-bromo-6-tert-butyl-4-ethylphenoxy)butanoic acid
CID 20984887
5-(2-methylbutan-2-yloxymethyl)furan-2-carboxylic acid
CID 43126906
5-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylate
CID 7138860
5-[(3-bromo-4-fluorophenoxy)methyl]furan-2-carboxylic acid
CID 83233800
5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid
CID 725878
5-(ethoxymethyl)furan-2-carboxylic acid
CID 4682007
methyl 5-[(2,6-dibromophenoxy)methyl]furan-2-carboxylate
CID 60594327
5-[(4-ethyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylic acid
CID 705665
5-[(2-bromo-5-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 103009522
5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]furan-2-carboxylic acid
CID 112586962

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-6-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(2-bromo-6-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid (CID 22684980) is 5-[(2-bromo-6-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(2-bromo-6-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(2-bromo-6-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid is CCc1cc(Br)c(OCc2ccc(C(=O)O)o2)c(C(C)(C)C)c1.
What is the InChIKey of 5-[(2-bromo-6-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid?
The InChIKey is DIQHBKWTRIBBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO4/c1-5-11-8-13(18(2,3)4)16(14(19)9-11)22-10-12-6-7-15(23-12)17(20)21/h6-9H,5,10H2,1-4H3,(H,20,21).
What are the key properties of 5-[(2-bromo-6-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid?
5-[(2-bromo-6-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid has a molecular weight of 381.27 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-6-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 22684980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).