4-(carboxymethyl)-3-(furan-2-yl)benzoic acid

C13H10O5 — CID 67569971

IUPAC4-(carboxymethyl)-3-(furan-2-yl)benzoic acid
SMILESO=C(O)Cc1ccc(C(=O)O)cc1-c1ccco1
InChIInChI=1S/C13H10O5/c14-12(15)7-8-3-4-9(13(16)17)6-10(8)11-2-1-5-18-11/h1-6H,7H2,(H,14,15)(H,16,17)
InChIKeyMPDLANKGSGUFPU-UHFFFAOYSA-N
MW246.22 g/mol
LogP2.27
Rot. Bonds4

About 4-(carboxymethyl)-3-(furan-2-yl)benzoic acid

4-(carboxymethyl)-3-(furan-2-yl)benzoic acid (PubChem CID 67569971) has the molecular formula C13H10O5 and a molecular weight of 246.22 g/mol. Its IUPAC name is 4-(carboxymethyl)-3-(furan-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(carboxymethyl)-3-(furan-2-yl)benzoic acid
PubChem CID67569971
Molecular FormulaC13H10O5
Molecular Weight246.22 g/mol
Exact Mass246.05
IUPAC Name4-(carboxymethyl)-3-(furan-2-yl)benzoic acid
SMILESO=C(O)Cc1ccc(C(=O)O)cc1-c1ccco1
InChIInChI=1S/C13H10O5/c14-12(15)7-8-3-4-9(13(16)17)6-10(8)11-2-1-5-18-11/h1-6H,7H2,(H,14,15)(H,16,17)
InChIKeyMPDLANKGSGUFPU-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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Frequently Asked Questions

What is the IUPAC name of 4-(carboxymethyl)-3-(furan-2-yl)benzoic acid?
The IUPAC name of 4-(carboxymethyl)-3-(furan-2-yl)benzoic acid (CID 67569971) is 4-(carboxymethyl)-3-(furan-2-yl)benzoic acid.
What is the SMILES notation for 4-(carboxymethyl)-3-(furan-2-yl)benzoic acid?
The canonical SMILES for 4-(carboxymethyl)-3-(furan-2-yl)benzoic acid is O=C(O)Cc1ccc(C(=O)O)cc1-c1ccco1.
What is the InChIKey of 4-(carboxymethyl)-3-(furan-2-yl)benzoic acid?
The InChIKey is MPDLANKGSGUFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5/c14-12(15)7-8-3-4-9(13(16)17)6-10(8)11-2-1-5-18-11/h1-6H,7H2,(H,14,15)(H,16,17).
What are the key properties of 4-(carboxymethyl)-3-(furan-2-yl)benzoic acid?
4-(carboxymethyl)-3-(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 4-(carboxymethyl)-3-(furan-2-yl)benzoic acid is sourced from PubChem (CID 67569971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).