3-(5-formylfuran-2-yl)oxy-5-methoxybenzonitrile

C13H9NO4 — CID 103567886

IUPAC3-(5-formylfuran-2-yl)oxy-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(Oc2ccc(C=O)o2)c1
InChIInChI=1S/C13H9NO4/c1-16-11-4-9(7-14)5-12(6-11)18-13-3-2-10(8-15)17-13/h2-6,8H,1H3
InChIKeyMLQZJUDXSIGMCU-UHFFFAOYSA-N
MW243.22 g/mol
LogP2.76
Rot. Bonds4

About 3-(5-formylfuran-2-yl)oxy-5-methoxybenzonitrile

3-(5-formylfuran-2-yl)oxy-5-methoxybenzonitrile (PubChem CID 103567886) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is 3-(5-formylfuran-2-yl)oxy-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-(5-formylfuran-2-yl)oxy-5-methoxybenzonitrile
PubChem CID103567886
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name3-(5-formylfuran-2-yl)oxy-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(Oc2ccc(C=O)o2)c1
InChIInChI=1S/C13H9NO4/c1-16-11-4-9(7-14)5-12(6-11)18-13-3-2-10(8-15)17-13/h2-6,8H,1H3
InChIKeyMLQZJUDXSIGMCU-UHFFFAOYSA-N
XLogP2.76
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methylphenoxy)furan-2-carbaldehyde
CID 28814674
5-(3-fluoro-4-methylphenoxy)furan-2-carbaldehyde
CID 107169605
3-(3-amino-5-methoxyphenoxy)-5-methoxybenzonitrile
CID 103566372
5-(4-nitrophenoxy)furan-2-carbaldehyde
CID 3590045
4-(3-cyano-5-methoxyphenoxy)benzoic acid
CID 103566581
5-(1-propan-2-ylpyrazol-4-yl)oxyfuran-2-carbaldehyde
CID 116801890
N-[4-(5-formylfuran-2-yl)oxyphenyl]acetamide
CID 12610990
5-(4-chloro-2,6-dimethylphenoxy)furan-2-carbaldehyde
CID 65237713
4-(3-cyano-5-methoxyphenoxy)-2-methylbenzonitrile
CID 103566752
3-formyl-5-[(4-methoxyphenyl)methoxy]benzonitrile
CID 87548973
3-(3-cyano-5-methoxyphenoxy)benzoic acid
CID 103567890
5-(2,5-dimethylphenoxy)furan-2-carbaldehyde
CID 65237290

Frequently Asked Questions

What is the IUPAC name of 3-(5-formylfuran-2-yl)oxy-5-methoxybenzonitrile?
The IUPAC name of 3-(5-formylfuran-2-yl)oxy-5-methoxybenzonitrile (CID 103567886) is 3-(5-formylfuran-2-yl)oxy-5-methoxybenzonitrile.
What is the SMILES notation for 3-(5-formylfuran-2-yl)oxy-5-methoxybenzonitrile?
The canonical SMILES for 3-(5-formylfuran-2-yl)oxy-5-methoxybenzonitrile is COc1cc(C#N)cc(Oc2ccc(C=O)o2)c1.
What is the InChIKey of 3-(5-formylfuran-2-yl)oxy-5-methoxybenzonitrile?
The InChIKey is MLQZJUDXSIGMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4/c1-16-11-4-9(7-14)5-12(6-11)18-13-3-2-10(8-15)17-13/h2-6,8H,1H3.
What are the key properties of 3-(5-formylfuran-2-yl)oxy-5-methoxybenzonitrile?
3-(5-formylfuran-2-yl)oxy-5-methoxybenzonitrile has a molecular weight of 243.22 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-formylfuran-2-yl)oxy-5-methoxybenzonitrile is sourced from PubChem (CID 103567886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).