5-[1-(2-tert-butyl-5-methylphenoxy)ethyl]furan-2-carboxylic acid

C18H22O4 — CID 20985835

IUPAC5-[1-(2-tert-butyl-5-methylphenoxy)ethyl]furan-2-carboxylic acid
SMILESCc1ccc(C(C)(C)C)c(OC(C)c2ccc(C(=O)O)o2)c1
InChIInChI=1S/C18H22O4/c1-11-6-7-13(18(3,4)5)16(10-11)21-12(2)14-8-9-15(22-14)17(19)20/h6-10,12H,1-5H3,(H,19,20)
InChIKeyOHRGTWLRDFZCPK-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.72
Rot. Bonds4

About 5-[1-(2-tert-butyl-5-methylphenoxy)ethyl]furan-2-carboxylic acid

5-[1-(2-tert-butyl-5-methylphenoxy)ethyl]furan-2-carboxylic acid (PubChem CID 20985835) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 5-[1-(2-tert-butyl-5-methylphenoxy)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(2-tert-butyl-5-methylphenoxy)ethyl]furan-2-carboxylic acid
PubChem CID20985835
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name5-[1-(2-tert-butyl-5-methylphenoxy)ethyl]furan-2-carboxylic acid
SMILESCc1ccc(C(C)(C)C)c(OC(C)c2ccc(C(=O)O)o2)c1
InChIInChI=1S/C18H22O4/c1-11-6-7-13(18(3,4)5)16(10-11)21-12(2)14-8-9-15(22-14)17(19)20/h6-10,12H,1-5H3,(H,19,20)
InChIKeyOHRGTWLRDFZCPK-UHFFFAOYSA-N
XLogP4.72
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-(4-chloro-2-methylphenoxy)ethyl]furan-2-carboxylic acid
CID 79084151
5-[1-(2-fluorophenoxy)ethyl]furan-2-carboxylic acid
CID 79018091
5-[1-(4-bromo-2,6-dimethylphenoxy)ethyl]furan-2-carboxylic acid
CID 20984623
5-[1-(2-methylsulfanylphenoxy)ethyl]furan-2-carboxylic acid
CID 79083816
5-[1-(2-bromo-4-methoxyphenoxy)ethyl]furan-2-carboxylic acid
CID 20984610
5-[1-(5-bromo-2-chlorophenoxy)ethyl]furan-2-carboxylic acid
CID 79084510
5-[1-(4-ethoxyphenoxy)ethyl]furan-2-carboxylic acid
CID 22680826
5-[(2-tert-butyl-5-methylphenoxy)methyl]thiophene-2-carboxylic acid
CID 63416216
5-[1-(4-bromophenoxy)ethyl]furan-2-carboxylic acid
CID 22684931
5-[1-(2,4-dimethylphenyl)ethyl]furan-2-carboxylic acid
CID 21387641
5-[1-(4-fluorophenoxy)ethyl]furan-2-carboxylic acid
CID 20993514
5-[1-(3-propan-2-ylphenoxy)ethyl]furan-2-carboxylic acid
CID 20988808

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-tert-butyl-5-methylphenoxy)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(2-tert-butyl-5-methylphenoxy)ethyl]furan-2-carboxylic acid (CID 20985835) is 5-[1-(2-tert-butyl-5-methylphenoxy)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(2-tert-butyl-5-methylphenoxy)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(2-tert-butyl-5-methylphenoxy)ethyl]furan-2-carboxylic acid is Cc1ccc(C(C)(C)C)c(OC(C)c2ccc(C(=O)O)o2)c1.
What is the InChIKey of 5-[1-(2-tert-butyl-5-methylphenoxy)ethyl]furan-2-carboxylic acid?
The InChIKey is OHRGTWLRDFZCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-11-6-7-13(18(3,4)5)16(10-11)21-12(2)14-8-9-15(22-14)17(19)20/h6-10,12H,1-5H3,(H,19,20).
What are the key properties of 5-[1-(2-tert-butyl-5-methylphenoxy)ethyl]furan-2-carboxylic acid?
5-[1-(2-tert-butyl-5-methylphenoxy)ethyl]furan-2-carboxylic acid has a molecular weight of 302.37 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-tert-butyl-5-methylphenoxy)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 20985835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).