5-[methoxy(phenyl)methyl]furan-2-carboxylic acid

C13H12O4 — CID 13153963

IUPAC5-[methoxy(phenyl)methyl]furan-2-carboxylic acid
SMILESCOC(c1ccccc1)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H12O4/c1-16-12(9-5-3-2-4-6-9)10-7-8-11(17-10)13(14)15/h2-8,12H,1H3,(H,14,15)
InChIKeyHDWDJPVVIJIVMZ-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.71
Rot. Bonds4

About 5-[methoxy(phenyl)methyl]furan-2-carboxylic acid

5-[methoxy(phenyl)methyl]furan-2-carboxylic acid (PubChem CID 13153963) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 5-[methoxy(phenyl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[methoxy(phenyl)methyl]furan-2-carboxylic acid
PubChem CID13153963
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name5-[methoxy(phenyl)methyl]furan-2-carboxylic acid
SMILESCOC(c1ccccc1)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H12O4/c1-16-12(9-5-3-2-4-6-9)10-7-8-11(17-10)13(14)15/h2-8,12H,1H3,(H,14,15)
InChIKeyHDWDJPVVIJIVMZ-UHFFFAOYSA-N
XLogP2.71
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[hydroxy(phenyl)methyl]furan-2-carboxylate
CID 86175043
2-[methoxy(phenyl)methyl]-1,3-oxazole-4,5-dicarboxylic acid
CID 102953800
5-(1-bromoethyl)furan-2-carboxylic acid
CID 174249698
5-[1-(3-propan-2-ylphenoxy)ethyl]furan-2-carboxylic acid
CID 20988808
5-[1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]furan-2-carboxylic acid
CID 103258057
5-[hydroxy-[2-(methoxymethyl)phenyl]methyl]furan-2-carboxylic acid
CID 106946154
5-(1-hydroxy-3-methoxypropyl)furan-2-carboxylic acid
CID 106947351
5-[1-(2-fluorophenoxy)ethyl]furan-2-carboxylic acid
CID 79018091
dimethyl furan-2,5-dicarboxylate;furan-2,5-dicarboxylic acid
CID 141444077
5-methoxycarbonylfuran-2-carboxylic acid
CID 11435181
5-[(1S)-1-hydroxy-2,2-dimethylpropyl]furan-2-carboxylic acid
CID 170903953
5-[1-(2-methylsulfanylphenoxy)ethyl]furan-2-carboxylic acid
CID 79083816

Frequently Asked Questions

What is the IUPAC name of 5-[methoxy(phenyl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[methoxy(phenyl)methyl]furan-2-carboxylic acid (CID 13153963) is 5-[methoxy(phenyl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[methoxy(phenyl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[methoxy(phenyl)methyl]furan-2-carboxylic acid is COC(c1ccccc1)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[methoxy(phenyl)methyl]furan-2-carboxylic acid?
The InChIKey is HDWDJPVVIJIVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-16-12(9-5-3-2-4-6-9)10-7-8-11(17-10)13(14)15/h2-8,12H,1H3,(H,14,15).
What are the key properties of 5-[methoxy(phenyl)methyl]furan-2-carboxylic acid?
5-[methoxy(phenyl)methyl]furan-2-carboxylic acid has a molecular weight of 232.23 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methoxy(phenyl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 13153963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).