[5-hydroxy-4-methoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[4-[(E)-1-methoxybut-1-enyl]phenyl]methanone

C22H22N2O5 — CID 143825316

IUPAC[5-hydroxy-4-methoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[4-[(E)-1-methoxybut-1-enyl]phenyl]methanone
SMILESCC/C=C(/OC)c1ccc(C(=O)c2cc(O)c(OC)cc2-c2noc(C)n2)cc1
InChIInChI=1S/C22H22N2O5/c1-5-6-19(27-3)14-7-9-15(10-8-14)21(26)16-11-18(25)20(28-4)12-17(16)22-23-13(2)29-24-22/h6-12,25H,5H2,1-4H3/b19-6+
InChIKeyKRJQFSMXKUCSQF-KPSZGOFPSA-N
MW394.43 g/mol
LogP4.39
Rot. Bonds7

About [5-hydroxy-4-methoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[4-[(E)-1-methoxybut-1-enyl]phenyl]methanone

[5-hydroxy-4-methoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[4-[(E)-1-methoxybut-1-enyl]phenyl]methanone (PubChem CID 143825316) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [5-hydroxy-4-methoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[4-[(E)-1-methoxybut-1-enyl]phenyl]methanone.

Molecular Properties

Compound Name[5-hydroxy-4-methoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[4-[(E)-1-methoxybut-1-enyl]phenyl]methanone
PubChem CID143825316
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[5-hydroxy-4-methoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[4-[(E)-1-methoxybut-1-enyl]phenyl]methanone
SMILESCC/C=C(/OC)c1ccc(C(=O)c2cc(O)c(OC)cc2-c2noc(C)n2)cc1
InChIInChI=1S/C22H22N2O5/c1-5-6-19(27-3)14-7-9-15(10-8-14)21(26)16-11-18(25)20(28-4)12-17(16)22-23-13(2)29-24-22/h6-12,25H,5H2,1-4H3/b19-6+
InChIKeyKRJQFSMXKUCSQF-KPSZGOFPSA-N
XLogP4.39
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-4-methoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[4-[(E)-1-methoxybut-1-enyl]phenyl]methanone?
The IUPAC name of [5-hydroxy-4-methoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[4-[(E)-1-methoxybut-1-enyl]phenyl]methanone (CID 143825316) is [5-hydroxy-4-methoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[4-[(E)-1-methoxybut-1-enyl]phenyl]methanone.
What is the SMILES notation for [5-hydroxy-4-methoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[4-[(E)-1-methoxybut-1-enyl]phenyl]methanone?
The canonical SMILES for [5-hydroxy-4-methoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[4-[(E)-1-methoxybut-1-enyl]phenyl]methanone is CC/C=C(/OC)c1ccc(C(=O)c2cc(O)c(OC)cc2-c2noc(C)n2)cc1.
What is the InChIKey of [5-hydroxy-4-methoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[4-[(E)-1-methoxybut-1-enyl]phenyl]methanone?
The InChIKey is KRJQFSMXKUCSQF-KPSZGOFPSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-5-6-19(27-3)14-7-9-15(10-8-14)21(26)16-11-18(25)20(28-4)12-17(16)22-23-13(2)29-24-22/h6-12,25H,5H2,1-4H3/b19-6+.
What are the key properties of [5-hydroxy-4-methoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[4-[(E)-1-methoxybut-1-enyl]phenyl]methanone?
[5-hydroxy-4-methoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[4-[(E)-1-methoxybut-1-enyl]phenyl]methanone has a molecular weight of 394.43 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-4-methoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[4-[(E)-1-methoxybut-1-enyl]phenyl]methanone is sourced from PubChem (CID 143825316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).