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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL405043
CHEMBL405043
Compound Name
ChEMBL Synonyms 3,4-Divanillyltetrahydrofuran
Max Phase 0
Trade Names
Molecular Formula C20H24O5

Additional synonyms for CHEMBL405043 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(CC2COCC2Cc3ccc(O)c(OC)c3)ccc1O
Standard InChI InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-1 ...
Download InChI
Standard InChI Key ROGUIJKVZZROIQ-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL405043

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
344.4 344.1624 3.61 6 68.15 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.81 - 2.77 2.76 2 25 0.84

Structural Alerts

There are no structural alerts for CHEMBL405043

Compound Cross References

ChemSpider ChemSpider:ROGUIJKVZZROIQ-UHFFFAOYSA-N
Wikipedia 3,4-Divanillyltetrahydrofuran

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL405043



ACToR 34730-78-4
IBM Patent System 4FD5C093A7795A3472AC8DD787A49985
Nikkaji J978.723B
PubChem 182210
PubChem: Thomson Pharma 16050423
SureChEMBL SCHEMBL3470642

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/ROGUIJKVZZROIQ-UHFFFAOYSA-N spacer
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