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

C16H18O4 — CID 580502

IUPAC5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylic acid
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C16H18O4/c1-16(2,3)11-4-6-12(7-5-11)19-10-13-8-9-14(20-13)15(17)18/h4-9H,10H2,1-3H3,(H,17,18)
InChIKeyIBCVBAKAPXHALY-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.85
Rot. Bonds4

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

5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylic acid (PubChem CID 580502) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylic acid
PubChem CID580502
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylic acid
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C16H18O4/c1-16(2,3)11-4-6-12(7-5-11)19-10-13-8-9-14(20-13)15(17)18/h4-9H,10H2,1-3H3,(H,17,18)
InChIKeyIBCVBAKAPXHALY-UHFFFAOYSA-N
XLogP3.85
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylic acid (CID 580502) is 5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylic acid is CC(C)(C)c1ccc(OCc2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylic acid?
The InChIKey is IBCVBAKAPXHALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-16(2,3)11-4-6-12(7-5-11)19-10-13-8-9-14(20-13)15(17)18/h4-9H,10H2,1-3H3,(H,17,18).
What are the key properties of 5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylic acid?
5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenoxy)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 580502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).