2-(2,5-dimethylfuran-3-carbonyl)oxybenzoic acid

C14H12O5 — CID 877366

IUPAC2-(2,5-dimethylfuran-3-carbonyl)oxybenzoic acid
SMILESCc1cc(C(=O)Oc2ccccc2C(=O)O)c(C)o1
InChIInChI=1S/C14H12O5/c1-8-7-11(9(2)18-8)14(17)19-12-6-4-3-5-10(12)13(15)16/h3-7H,1-2H3,(H,15,16)
InChIKeyBMKCLZOCRZROOA-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.81
Rot. Bonds3

About 2-(2,5-dimethylfuran-3-carbonyl)oxybenzoic acid

2-(2,5-dimethylfuran-3-carbonyl)oxybenzoic acid (PubChem CID 877366) has the molecular formula C14H12O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-(2,5-dimethylfuran-3-carbonyl)oxybenzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylfuran-3-carbonyl)oxybenzoic acid
PubChem CID877366
Molecular FormulaC14H12O5
Molecular Weight260.25 g/mol
Exact Mass260.07
IUPAC Name2-(2,5-dimethylfuran-3-carbonyl)oxybenzoic acid
SMILESCc1cc(C(=O)Oc2ccccc2C(=O)O)c(C)o1
InChIInChI=1S/C14H12O5/c1-8-7-11(9(2)18-8)14(17)19-12-6-4-3-5-10(12)13(15)16/h3-7H,1-2H3,(H,15,16)
InChIKeyBMKCLZOCRZROOA-UHFFFAOYSA-N
XLogP2.81
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylfuran-3-carbonyl)oxybenzoic acid?
The IUPAC name of 2-(2,5-dimethylfuran-3-carbonyl)oxybenzoic acid (CID 877366) is 2-(2,5-dimethylfuran-3-carbonyl)oxybenzoic acid.
What is the SMILES notation for 2-(2,5-dimethylfuran-3-carbonyl)oxybenzoic acid?
The canonical SMILES for 2-(2,5-dimethylfuran-3-carbonyl)oxybenzoic acid is Cc1cc(C(=O)Oc2ccccc2C(=O)O)c(C)o1.
What is the InChIKey of 2-(2,5-dimethylfuran-3-carbonyl)oxybenzoic acid?
The InChIKey is BMKCLZOCRZROOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5/c1-8-7-11(9(2)18-8)14(17)19-12-6-4-3-5-10(12)13(15)16/h3-7H,1-2H3,(H,15,16).
What are the key properties of 2-(2,5-dimethylfuran-3-carbonyl)oxybenzoic acid?
2-(2,5-dimethylfuran-3-carbonyl)oxybenzoic acid has a molecular weight of 260.25 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylfuran-3-carbonyl)oxybenzoic acid is sourced from PubChem (CID 877366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).