(4-acetylphenyl) furan-2-carboxylate

C13H10O4 — CID 746500

IUPAC(4-acetylphenyl) furan-2-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2ccco2)cc1
InChIInChI=1S/C13H10O4/c1-9(14)10-4-6-11(7-5-10)17-13(15)12-3-2-8-16-12/h2-8H,1H3
InChIKeyXUUVIPGJOLCNLY-UHFFFAOYSA-N
MW230.22 g/mol
LogP2.70
Rot. Bonds3

About (4-acetylphenyl) furan-2-carboxylate

(4-acetylphenyl) furan-2-carboxylate (PubChem CID 746500) has the molecular formula C13H10O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is (4-acetylphenyl) furan-2-carboxylate.

Molecular Properties

Compound Name(4-acetylphenyl) furan-2-carboxylate
PubChem CID746500
Molecular FormulaC13H10O4
Molecular Weight230.22 g/mol
Exact Mass230.06
IUPAC Name(4-acetylphenyl) furan-2-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2ccco2)cc1
InChIInChI=1S/C13H10O4/c1-9(14)10-4-6-11(7-5-10)17-13(15)12-3-2-8-16-12/h2-8H,1H3
InChIKeyXUUVIPGJOLCNLY-UHFFFAOYSA-N
XLogP2.70
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 52.70
H-Bond Donors ≤ 50
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 (4-acetylphenyl) furan-2-carboxylate?
The IUPAC name of (4-acetylphenyl) furan-2-carboxylate (CID 746500) is (4-acetylphenyl) furan-2-carboxylate.
What is the SMILES notation for (4-acetylphenyl) furan-2-carboxylate?
The canonical SMILES for (4-acetylphenyl) furan-2-carboxylate is CC(=O)c1ccc(OC(=O)c2ccco2)cc1.
What is the InChIKey of (4-acetylphenyl) furan-2-carboxylate?
The InChIKey is XUUVIPGJOLCNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4/c1-9(14)10-4-6-11(7-5-10)17-13(15)12-3-2-8-16-12/h2-8H,1H3.
What are the key properties of (4-acetylphenyl) furan-2-carboxylate?
(4-acetylphenyl) furan-2-carboxylate has a molecular weight of 230.22 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) furan-2-carboxylate is sourced from PubChem (CID 746500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).