[2-(2-oxopropyl)phenyl] furan-2-carboxylate

C14H12O4 — CID 655254

IUPAC[2-(2-oxopropyl)phenyl] furan-2-carboxylate
SMILESCC(=O)Cc1ccccc1OC(=O)c1ccco1
InChIInChI=1S/C14H12O4/c1-10(15)9-11-5-2-3-6-12(11)18-14(16)13-7-4-8-17-13/h2-8H,9H2,1H3
InChIKeyMYKTWAHVSFVJHV-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.63
Rot. Bonds4

About [2-(2-oxopropyl)phenyl] furan-2-carboxylate

[2-(2-oxopropyl)phenyl] furan-2-carboxylate (PubChem CID 655254) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is [2-(2-oxopropyl)phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-(2-oxopropyl)phenyl] furan-2-carboxylate
PubChem CID655254
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name[2-(2-oxopropyl)phenyl] furan-2-carboxylate
SMILESCC(=O)Cc1ccccc1OC(=O)c1ccco1
InChIInChI=1S/C14H12O4/c1-10(15)9-11-5-2-3-6-12(11)18-14(16)13-7-4-8-17-13/h2-8H,9H2,1H3
InChIKeyMYKTWAHVSFVJHV-UHFFFAOYSA-N
XLogP2.63
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.63
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 [2-(2-oxopropyl)phenyl] furan-2-carboxylate?
The IUPAC name of [2-(2-oxopropyl)phenyl] furan-2-carboxylate (CID 655254) is [2-(2-oxopropyl)phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-(2-oxopropyl)phenyl] furan-2-carboxylate?
The canonical SMILES for [2-(2-oxopropyl)phenyl] furan-2-carboxylate is CC(=O)Cc1ccccc1OC(=O)c1ccco1.
What is the InChIKey of [2-(2-oxopropyl)phenyl] furan-2-carboxylate?
The InChIKey is MYKTWAHVSFVJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-10(15)9-11-5-2-3-6-12(11)18-14(16)13-7-4-8-17-13/h2-8H,9H2,1H3.
What are the key properties of [2-(2-oxopropyl)phenyl] furan-2-carboxylate?
[2-(2-oxopropyl)phenyl] furan-2-carboxylate has a molecular weight of 244.25 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-oxopropyl)phenyl] furan-2-carboxylate is sourced from PubChem (CID 655254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).