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

C22H15ClN2O4 — CID 155813072

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

(E)-1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 155813072) has the molecular formula C22H15ClN2O4 and a molecular weight of 406.83 g/mol. Its IUPAC name is (E)-1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one
• PubChem CID: 155813072
• Molecular Formula: C22H15ClN2O4
• Molecular Weight: 406.83 g/mol
• Exact Mass: 406.07
• IUPAC Name: (E)-1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccco1)c1ccc(OCc2nnc(-c3ccc(Cl)cc3)o2)cc1
• InChI: InChI=1S/C22H15ClN2O4/c23-17-7-3-16(4-8-17)22-25-24-21(29-22)14-28-19-9-5-15(6-10-19)20(26)12-11-18-2-1-13-27-18/h1-13H,14H2/b12-11+
• InChIKey: XMFLZSMIPYYTAL-VAWYXSNFSA-N
• XLogP: 5.46
• TPSA: 78.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.83
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one (CID 155813072) is (E)-1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one.

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

The canonical SMILES for (E)-1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccco1)c1ccc(OCc2nnc(-c3ccc(Cl)cc3)o2)cc1.

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

The InChIKey is XMFLZSMIPYYTAL-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H15ClN2O4/c23-17-7-3-16(4-8-17)22-25-24-21(29-22)14-28-19-9-5-15(6-10-19)20(26)12-11-18-2-1-13-27-18/h1-13H,14H2/b12-11+.

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

(E)-1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 406.83 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 155813072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).