4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoic acid

C14H13NO4 — CID 798037

IUPAC4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(C)o1
InChIInChI=1S/C14H13NO4/c1-8-7-12(9(2)19-8)13(16)15-11-5-3-10(4-6-11)14(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18)
InChIKeyLKCOLKYSVODBBK-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.85
Rot. Bonds3

About 4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoic acid

4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoic acid (PubChem CID 798037) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoic acid
PubChem CID798037
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(C)o1
InChIInChI=1S/C14H13NO4/c1-8-7-12(9(2)19-8)13(16)15-11-5-3-10(4-6-11)14(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18)
InChIKeyLKCOLKYSVODBBK-UHFFFAOYSA-N
XLogP2.85
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoic acid (CID 798037) is 4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoic acid is Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(C)o1.
What is the InChIKey of 4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoic acid?
The InChIKey is LKCOLKYSVODBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-8-7-12(9(2)19-8)13(16)15-11-5-3-10(4-6-11)14(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoic acid?
4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoic acid has a molecular weight of 259.26 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 798037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).