(E)-1-(4-hydroxyphenyl)-3-[3-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]prop-2-en-1-one

C26H22N2O5 — CID 50905807

About (E)-1-(4-hydroxyphenyl)-3-[3-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]prop-2-en-1-one

(E)-1-(4-hydroxyphenyl)-3-[3-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]prop-2-en-1-one (PubChem CID 50905807) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is (E)-1-(4-hydroxyphenyl)-3-[3-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-hydroxyphenyl)-3-[3-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]prop-2-en-1-one
• PubChem CID: 50905807
• Molecular Formula: C26H22N2O5
• Molecular Weight: 442.47 g/mol
• Exact Mass: 442.15
• IUPAC Name: (E)-1-(4-hydroxyphenyl)-3-[3-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]prop-2-en-1-one
• SMILES: COc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCc1nnc(-c2ccc(C)cc2)o1
• InChI: InChI=1S/C26H22N2O5/c1-17-3-7-20(8-4-17)26-28-27-25(33-26)16-32-23-14-6-18(15-24(23)31-2)5-13-22(30)19-9-11-21(29)12-10-19/h3-15,29H,16H2,1-2H3/b13-5+
• InChIKey: KLXIWLMHFIHGCI-WLRTZDKTSA-N
• XLogP: 5.23
• TPSA: 94.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.47
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-hydroxyphenyl)-3-[3-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(4-hydroxyphenyl)-3-[3-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]prop-2-en-1-one (CID 50905807) is (E)-1-(4-hydroxyphenyl)-3-[3-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(4-hydroxyphenyl)-3-[3-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(4-hydroxyphenyl)-3-[3-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCc1nnc(-c2ccc(C)cc2)o1.

What is the InChIKey of (E)-1-(4-hydroxyphenyl)-3-[3-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]prop-2-en-1-one?

The InChIKey is KLXIWLMHFIHGCI-WLRTZDKTSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-17-3-7-20(8-4-17)26-28-27-25(33-26)16-32-23-14-6-18(15-24(23)31-2)5-13-22(30)19-9-11-21(29)12-10-19/h3-15,29H,16H2,1-2H3/b13-5+.

What are the key properties of (E)-1-(4-hydroxyphenyl)-3-[3-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]prop-2-en-1-one?

(E)-1-(4-hydroxyphenyl)-3-[3-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]prop-2-en-1-one has a molecular weight of 442.47 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-hydroxyphenyl)-3-[3-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 50905807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).