5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]furan-2-carbaldehyde

C17H17FO4 — CID 169334199

IUPAC5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(OCC3CCOCC3)c(F)c2)o1
InChIInChI=1S/C17H17FO4/c18-15-9-13(16-4-2-14(10-19)22-16)1-3-17(15)21-11-12-5-7-20-8-6-12/h1-4,9-10,12H,5-8,11H2
InChIKeyGLQMBSUMRIQMPR-UHFFFAOYSA-N
MW304.32 g/mol
LogP3.70
Rot. Bonds5

About 5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]furan-2-carbaldehyde

5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]furan-2-carbaldehyde (PubChem CID 169334199) has the molecular formula C17H17FO4 and a molecular weight of 304.32 g/mol. Its IUPAC name is 5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]furan-2-carbaldehyde
PubChem CID169334199
Molecular FormulaC17H17FO4
Molecular Weight304.32 g/mol
Exact Mass304.11
IUPAC Name5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(OCC3CCOCC3)c(F)c2)o1
InChIInChI=1S/C17H17FO4/c18-15-9-13(16-4-2-14(10-19)22-16)1-3-17(15)21-11-12-5-7-20-8-6-12/h1-4,9-10,12H,5-8,11H2
InChIKeyGLQMBSUMRIQMPR-UHFFFAOYSA-N
XLogP3.70
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]furan-2-carbaldehyde?
The IUPAC name of 5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]furan-2-carbaldehyde (CID 169334199) is 5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]furan-2-carbaldehyde is O=Cc1ccc(-c2ccc(OCC3CCOCC3)c(F)c2)o1.
What is the InChIKey of 5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]furan-2-carbaldehyde?
The InChIKey is GLQMBSUMRIQMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO4/c18-15-9-13(16-4-2-14(10-19)22-16)1-3-17(15)21-11-12-5-7-20-8-6-12/h1-4,9-10,12H,5-8,11H2.
What are the key properties of 5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]furan-2-carbaldehyde?
5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]furan-2-carbaldehyde has a molecular weight of 304.32 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]furan-2-carbaldehyde is sourced from PubChem (CID 169334199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).