5-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)furan-2-carbaldehyde

C16H12N2O4 — CID 169332550

IUPAC5-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2cc3c(cc2-n2ccnc2)OCCO3)o1
InChIInChI=1S/C16H12N2O4/c19-9-11-1-2-14(22-11)12-7-15-16(21-6-5-20-15)8-13(12)18-4-3-17-10-18/h1-4,7-10H,5-6H2
InChIKeyWQLGQCZQKBFSND-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.72
Rot. Bonds3

About 5-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)furan-2-carbaldehyde

5-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)furan-2-carbaldehyde (PubChem CID 169332550) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 5-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)furan-2-carbaldehyde
PubChem CID169332550
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name5-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2cc3c(cc2-n2ccnc2)OCCO3)o1
InChIInChI=1S/C16H12N2O4/c19-9-11-1-2-14(22-11)12-7-15-16(21-6-5-20-15)8-13(12)18-4-3-17-10-18/h1-4,7-10H,5-6H2
InChIKeyWQLGQCZQKBFSND-UHFFFAOYSA-N
XLogP2.72
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)furan-2-carbaldehyde?
The IUPAC name of 5-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)furan-2-carbaldehyde (CID 169332550) is 5-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)furan-2-carbaldehyde?
The canonical SMILES for 5-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)furan-2-carbaldehyde is O=Cc1ccc(-c2cc3c(cc2-n2ccnc2)OCCO3)o1.
What is the InChIKey of 5-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)furan-2-carbaldehyde?
The InChIKey is WQLGQCZQKBFSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c19-9-11-1-2-14(22-11)12-7-15-16(21-6-5-20-15)8-13(12)18-4-3-17-10-18/h1-4,7-10H,5-6H2.
What are the key properties of 5-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)furan-2-carbaldehyde?
5-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)furan-2-carbaldehyde has a molecular weight of 296.28 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)furan-2-carbaldehyde is sourced from PubChem (CID 169332550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).