2-[(2,4,6-trimethylphenoxy)methyl]furan-3-carboxylic acid

C15H16O4 — CID 43419459

IUPAC2-[(2,4,6-trimethylphenoxy)methyl]furan-3-carboxylic acid
SMILESCc1cc(C)c(OCc2occc2C(=O)O)c(C)c1
InChIInChI=1S/C15H16O4/c1-9-6-10(2)14(11(3)7-9)19-8-13-12(15(16)17)4-5-18-13/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeyMJDCHFSYSWVJDY-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.48
Rot. Bonds4

About 2-[(2,4,6-trimethylphenoxy)methyl]furan-3-carboxylic acid

2-[(2,4,6-trimethylphenoxy)methyl]furan-3-carboxylic acid (PubChem CID 43419459) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[(2,4,6-trimethylphenoxy)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2,4,6-trimethylphenoxy)methyl]furan-3-carboxylic acid
PubChem CID43419459
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name2-[(2,4,6-trimethylphenoxy)methyl]furan-3-carboxylic acid
SMILESCc1cc(C)c(OCc2occc2C(=O)O)c(C)c1
InChIInChI=1S/C15H16O4/c1-9-6-10(2)14(11(3)7-9)19-8-13-12(15(16)17)4-5-18-13/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeyMJDCHFSYSWVJDY-UHFFFAOYSA-N
XLogP3.48
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-carboxylic acid
CID 43477473
2-[(4-bromo-3-methylphenoxy)methyl]furan-3-carboxylic acid
CID 83133234
2-[(3-methyl-4-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 43394487
2-[(4-carboxyphenoxy)methyl]furan-3-carboxylic acid
CID 823830
2-[(4-acetylphenoxy)methyl]furan-3-carboxylic acid
CID 43419529
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]furan-3-carboxylic acid
CID 79416307
2-[(3,4-dichlorophenoxy)methyl]furan-3-carboxylic acid
CID 43419560
2-[(4-propylphenoxy)methyl]furan-3-carboxylic acid
CID 62550489
2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-carboxylic acid
CID 115401481
2-[(3-chloro-4-fluorophenoxy)methyl]furan-3-carboxylic acid
CID 43477550
2-[(3-bromo-5-fluorophenoxy)methyl]furan-3-carboxylic acid
CID 81322665
2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carboxylic acid
CID 43394473

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,6-trimethylphenoxy)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(2,4,6-trimethylphenoxy)methyl]furan-3-carboxylic acid (CID 43419459) is 2-[(2,4,6-trimethylphenoxy)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(2,4,6-trimethylphenoxy)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(2,4,6-trimethylphenoxy)methyl]furan-3-carboxylic acid is Cc1cc(C)c(OCc2occc2C(=O)O)c(C)c1.
What is the InChIKey of 2-[(2,4,6-trimethylphenoxy)methyl]furan-3-carboxylic acid?
The InChIKey is MJDCHFSYSWVJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-9-6-10(2)14(11(3)7-9)19-8-13-12(15(16)17)4-5-18-13/h4-7H,8H2,1-3H3,(H,16,17).
What are the key properties of 2-[(2,4,6-trimethylphenoxy)methyl]furan-3-carboxylic acid?
2-[(2,4,6-trimethylphenoxy)methyl]furan-3-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,6-trimethylphenoxy)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 43419459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).