3-dibenzofuran-1-yl-4-oxobutanoic acid

C16H12O4 — CID 88841885

IUPAC3-dibenzofuran-1-yl-4-oxobutanoic acid
SMILESO=CC(CC(=O)O)c1cccc2oc3ccccc3c12
InChIInChI=1S/C16H12O4/c17-9-10(8-15(18)19)11-5-3-7-14-16(11)12-4-1-2-6-13(12)20-14/h1-7,9-10H,8H2,(H,18,19)
InChIKeyIMFXKQQRVXCPSZ-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.34
Rot. Bonds4

About 3-dibenzofuran-1-yl-4-oxobutanoic acid

3-dibenzofuran-1-yl-4-oxobutanoic acid (PubChem CID 88841885) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-dibenzofuran-1-yl-4-oxobutanoic acid.

Molecular Properties

Compound Name3-dibenzofuran-1-yl-4-oxobutanoic acid
PubChem CID88841885
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name3-dibenzofuran-1-yl-4-oxobutanoic acid
SMILESO=CC(CC(=O)O)c1cccc2oc3ccccc3c12
InChIInChI=1S/C16H12O4/c17-9-10(8-15(18)19)11-5-3-7-14-16(11)12-4-1-2-6-13(12)20-14/h1-7,9-10H,8H2,(H,18,19)
InChIKeyIMFXKQQRVXCPSZ-UHFFFAOYSA-N
XLogP3.34
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-1-yl-4-oxobutanoic acid?
The IUPAC name of 3-dibenzofuran-1-yl-4-oxobutanoic acid (CID 88841885) is 3-dibenzofuran-1-yl-4-oxobutanoic acid.
What is the SMILES notation for 3-dibenzofuran-1-yl-4-oxobutanoic acid?
The canonical SMILES for 3-dibenzofuran-1-yl-4-oxobutanoic acid is O=CC(CC(=O)O)c1cccc2oc3ccccc3c12.
What is the InChIKey of 3-dibenzofuran-1-yl-4-oxobutanoic acid?
The InChIKey is IMFXKQQRVXCPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4/c17-9-10(8-15(18)19)11-5-3-7-14-16(11)12-4-1-2-6-13(12)20-14/h1-7,9-10H,8H2,(H,18,19).
What are the key properties of 3-dibenzofuran-1-yl-4-oxobutanoic acid?
3-dibenzofuran-1-yl-4-oxobutanoic acid has a molecular weight of 268.27 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzofuran-1-yl-4-oxobutanoic acid is sourced from PubChem (CID 88841885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).