3-[5-(carboxymethyl)furan-2-yl]benzoic acid

C13H10O5 — CID 84756413

IUPAC3-[5-(carboxymethyl)furan-2-yl]benzoic acid
SMILESO=C(O)Cc1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C13H10O5/c14-12(15)7-10-4-5-11(18-10)8-2-1-3-9(6-8)13(16)17/h1-6H,7H2,(H,14,15)(H,16,17)
InChIKeyHIFLKBJFGUHUJN-UHFFFAOYSA-N
MW246.22 g/mol
LogP2.27
Rot. Bonds4

About 3-[5-(carboxymethyl)furan-2-yl]benzoic acid

3-[5-(carboxymethyl)furan-2-yl]benzoic acid (PubChem CID 84756413) has the molecular formula C13H10O5 and a molecular weight of 246.22 g/mol. Its IUPAC name is 3-[5-(carboxymethyl)furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(carboxymethyl)furan-2-yl]benzoic acid
PubChem CID84756413
Molecular FormulaC13H10O5
Molecular Weight246.22 g/mol
Exact Mass246.05
IUPAC Name3-[5-(carboxymethyl)furan-2-yl]benzoic acid
SMILESO=C(O)Cc1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C13H10O5/c14-12(15)7-10-4-5-11(18-10)8-2-1-3-9(6-8)13(16)17/h1-6H,7H2,(H,14,15)(H,16,17)
InChIKeyHIFLKBJFGUHUJN-UHFFFAOYSA-N
XLogP2.27
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopenta[b]pyran-2-ylacetic acid
CID 57367990
2-[5-(3-methylphenyl)furan-2-yl]acetic acid
CID 35754290
3-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoic acid
CID 17212798
3-[5-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212789
2-[5-(3-chloro-4-methylphenyl)furan-2-yl]acetic acid
CID 82119352
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-[5-[(oxolan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212805
2-[5-(3-bromo-4-methylphenyl)furan-2-yl]acetic acid
CID 82124548
3-[2-(3-carboxyphenyl)-1,3-oxazol-5-yl]benzoic acid
CID 57037595
3-[4-(5-formylfuran-2-yl)phenyl]benzoic acid
CID 169334403
3-[5-[[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212879
4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzoic acid
CID 66939291

Frequently Asked Questions

What is the IUPAC name of 3-[5-(carboxymethyl)furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-(carboxymethyl)furan-2-yl]benzoic acid (CID 84756413) is 3-[5-(carboxymethyl)furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-(carboxymethyl)furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-(carboxymethyl)furan-2-yl]benzoic acid is O=C(O)Cc1ccc(-c2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[5-(carboxymethyl)furan-2-yl]benzoic acid?
The InChIKey is HIFLKBJFGUHUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5/c14-12(15)7-10-4-5-11(18-10)8-2-1-3-9(6-8)13(16)17/h1-6H,7H2,(H,14,15)(H,16,17).
What are the key properties of 3-[5-(carboxymethyl)furan-2-yl]benzoic acid?
3-[5-(carboxymethyl)furan-2-yl]benzoic acid has a molecular weight of 246.22 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(carboxymethyl)furan-2-yl]benzoic acid is sourced from PubChem (CID 84756413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).