3,4,5,6-tetrahydroxy-N-[4-[2-(4-methylphenyl)ethenyl]phenyl]oxane-2-carboxamide

C21H23NO6 — CID 123594851

IUPAC3,4,5,6-tetrahydroxy-N-[4-[2-(4-methylphenyl)ethenyl]phenyl]oxane-2-carboxamide
SMILESCc1ccc(C=Cc2ccc(NC(=O)C3OC(O)C(O)C(O)C3O)cc2)cc1
InChIInChI=1S/C21H23NO6/c1-12-2-4-13(5-3-12)6-7-14-8-10-15(11-9-14)22-20(26)19-17(24)16(23)18(25)21(27)28-19/h2-11,16-19,21,23-25,27H,1H3,(H,22,26)
InChIKeyBAYUIMBPHSBDNU-UHFFFAOYSA-N
MW385.42 g/mol
LogP0.90
Rot. Bonds4

About 3,4,5,6-tetrahydroxy-N-[4-[2-(4-methylphenyl)ethenyl]phenyl]oxane-2-carboxamide

3,4,5,6-tetrahydroxy-N-[4-[2-(4-methylphenyl)ethenyl]phenyl]oxane-2-carboxamide (PubChem CID 123594851) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 3,4,5,6-tetrahydroxy-N-[4-[2-(4-methylphenyl)ethenyl]phenyl]oxane-2-carboxamide.

Molecular Properties

Compound Name3,4,5,6-tetrahydroxy-N-[4-[2-(4-methylphenyl)ethenyl]phenyl]oxane-2-carboxamide
PubChem CID123594851
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name3,4,5,6-tetrahydroxy-N-[4-[2-(4-methylphenyl)ethenyl]phenyl]oxane-2-carboxamide
SMILESCc1ccc(C=Cc2ccc(NC(=O)C3OC(O)C(O)C(O)C3O)cc2)cc1
InChIInChI=1S/C21H23NO6/c1-12-2-4-13(5-3-12)6-7-14-8-10-15(11-9-14)22-20(26)19-17(24)16(23)18(25)21(27)28-19/h2-11,16-19,21,23-25,27H,1H3,(H,22,26)
InChIKeyBAYUIMBPHSBDNU-UHFFFAOYSA-N
XLogP0.90
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 50.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrahydroxy-N-[4-[2-(4-methylphenyl)ethenyl]phenyl]oxane-2-carboxamide?
The IUPAC name of 3,4,5,6-tetrahydroxy-N-[4-[2-(4-methylphenyl)ethenyl]phenyl]oxane-2-carboxamide (CID 123594851) is 3,4,5,6-tetrahydroxy-N-[4-[2-(4-methylphenyl)ethenyl]phenyl]oxane-2-carboxamide.
What is the SMILES notation for 3,4,5,6-tetrahydroxy-N-[4-[2-(4-methylphenyl)ethenyl]phenyl]oxane-2-carboxamide?
The canonical SMILES for 3,4,5,6-tetrahydroxy-N-[4-[2-(4-methylphenyl)ethenyl]phenyl]oxane-2-carboxamide is Cc1ccc(C=Cc2ccc(NC(=O)C3OC(O)C(O)C(O)C3O)cc2)cc1.
What is the InChIKey of 3,4,5,6-tetrahydroxy-N-[4-[2-(4-methylphenyl)ethenyl]phenyl]oxane-2-carboxamide?
The InChIKey is BAYUIMBPHSBDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-12-2-4-13(5-3-12)6-7-14-8-10-15(11-9-14)22-20(26)19-17(24)16(23)18(25)21(27)28-19/h2-11,16-19,21,23-25,27H,1H3,(H,22,26).
What are the key properties of 3,4,5,6-tetrahydroxy-N-[4-[2-(4-methylphenyl)ethenyl]phenyl]oxane-2-carboxamide?
3,4,5,6-tetrahydroxy-N-[4-[2-(4-methylphenyl)ethenyl]phenyl]oxane-2-carboxamide has a molecular weight of 385.42 g/mol, XLogP of 0.90, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrahydroxy-N-[4-[2-(4-methylphenyl)ethenyl]phenyl]oxane-2-carboxamide is sourced from PubChem (CID 123594851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).