4-[3-(hydroxymethyl)-1-benzofuran-2-yl]benzaldehyde

C16H12O3 — CID 11288201

IUPAC4-[3-(hydroxymethyl)-1-benzofuran-2-yl]benzaldehyde
SMILESO=Cc1ccc(-c2oc3ccccc3c2CO)cc1
InChIInChI=1S/C16H12O3/c17-9-11-5-7-12(8-6-11)16-14(10-18)13-3-1-2-4-15(13)19-16/h1-9,18H,10H2
InChIKeyZGTBUTJVAKGALK-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.40
Rot. Bonds3

About 4-[3-(hydroxymethyl)-1-benzofuran-2-yl]benzaldehyde

4-[3-(hydroxymethyl)-1-benzofuran-2-yl]benzaldehyde (PubChem CID 11288201) has the molecular formula C16H12O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)-1-benzofuran-2-yl]benzaldehyde.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)-1-benzofuran-2-yl]benzaldehyde
PubChem CID11288201
Molecular FormulaC16H12O3
Molecular Weight252.27 g/mol
Exact Mass252.08
IUPAC Name4-[3-(hydroxymethyl)-1-benzofuran-2-yl]benzaldehyde
SMILESO=Cc1ccc(-c2oc3ccccc3c2CO)cc1
InChIInChI=1S/C16H12O3/c17-9-11-5-7-12(8-6-11)16-14(10-18)13-3-1-2-4-15(13)19-16/h1-9,18H,10H2
InChIKeyZGTBUTJVAKGALK-UHFFFAOYSA-N
XLogP3.40
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.40
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 4-[3-(hydroxymethyl)-1-benzofuran-2-yl]benzaldehyde?
The IUPAC name of 4-[3-(hydroxymethyl)-1-benzofuran-2-yl]benzaldehyde (CID 11288201) is 4-[3-(hydroxymethyl)-1-benzofuran-2-yl]benzaldehyde.
What is the SMILES notation for 4-[3-(hydroxymethyl)-1-benzofuran-2-yl]benzaldehyde?
The canonical SMILES for 4-[3-(hydroxymethyl)-1-benzofuran-2-yl]benzaldehyde is O=Cc1ccc(-c2oc3ccccc3c2CO)cc1.
What is the InChIKey of 4-[3-(hydroxymethyl)-1-benzofuran-2-yl]benzaldehyde?
The InChIKey is ZGTBUTJVAKGALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3/c17-9-11-5-7-12(8-6-11)16-14(10-18)13-3-1-2-4-15(13)19-16/h1-9,18H,10H2.
What are the key properties of 4-[3-(hydroxymethyl)-1-benzofuran-2-yl]benzaldehyde?
4-[3-(hydroxymethyl)-1-benzofuran-2-yl]benzaldehyde has a molecular weight of 252.27 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)-1-benzofuran-2-yl]benzaldehyde is sourced from PubChem (CID 11288201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).