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

C18H22O4 — CID 7138841

IUPAC5-[(2-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid
SMILESCCc1ccc(OCc2ccc(C(=O)O)o2)c(C(C)(C)C)c1
InChIInChI=1S/C18H22O4/c1-5-12-6-8-15(14(10-12)18(2,3)4)21-11-13-7-9-16(22-13)17(19)20/h6-10H,5,11H2,1-4H3,(H,19,20)
InChIKeyXZKKQSIDXGASKK-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.42
Rot. Bonds5

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

5-[(2-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid (PubChem CID 7138841) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 5-[(2-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid
PubChem CID7138841
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name5-[(2-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid
SMILESCCc1ccc(OCc2ccc(C(=O)O)o2)c(C(C)(C)C)c1
InChIInChI=1S/C18H22O4/c1-5-12-6-8-15(14(10-12)18(2,3)4)21-11-13-7-9-16(22-13)17(19)20/h6-10H,5,11H2,1-4H3,(H,19,20)
InChIKeyXZKKQSIDXGASKK-UHFFFAOYSA-N
XLogP4.42
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-bromo-6-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid
CID 22684980
5-[(2-bromo-4-tert-butylphenoxy)methyl]furan-2-carboxylic acid
CID 20993310
[5-[(2-tert-butyl-4-ethylphenoxy)methyl]-1,2-oxazol-3-yl]methanamine
CID 62452181
4-(2-tert-butyl-4-ethylphenoxy)-3-methylbut-2-enoic acid
CID 77005489
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
5-(2-methylbutan-2-yloxymethyl)furan-2-carboxylic acid
CID 43126906
5-[(4-formyl-2-methoxyphenoxy)methyl]furan-2-carboxylic acid
CID 1266840
5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid
CID 725878
5-(ethoxymethyl)furan-2-carboxylic acid
CID 4682007
5-[(2,5-dichlorophenoxy)methyl]furan-2-carboxylic acid
CID 725870
5-[(2-acetylphenoxy)methyl]furan-2-carboxylic acid
CID 4683142
5-[[4-prop-2-enyl-2-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxylic acid
CID 156779547

Frequently Asked Questions

What is the IUPAC name of 5-[(2-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(2-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid (CID 7138841) is 5-[(2-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(2-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(2-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid is CCc1ccc(OCc2ccc(C(=O)O)o2)c(C(C)(C)C)c1.
What is the InChIKey of 5-[(2-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid?
The InChIKey is XZKKQSIDXGASKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-5-12-6-8-15(14(10-12)18(2,3)4)21-11-13-7-9-16(22-13)17(19)20/h6-10H,5,11H2,1-4H3,(H,19,20).
What are the key properties of 5-[(2-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid?
5-[(2-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid has a molecular weight of 302.37 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 7138841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).