(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one

C26H29ClN4O4 — CID 55506327

About (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 55506327) has the molecular formula C26H29ClN4O4 and a molecular weight of 497.00 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 55506327
• Molecular Formula: C26H29ClN4O4
• Molecular Weight: 497.00 g/mol
• Exact Mass: 496.19
• IUPAC Name: (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: CCOc1cc(/C=C/C(=O)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)cc(Cl)c1OC
• InChI: InChI=1S/C26H29ClN4O4/c1-4-34-22-16-19(15-21(27)25(22)33-3)7-10-24(32)31-13-11-30(12-14-31)17-23-28-26(29-35-23)20-8-5-18(2)6-9-20/h5-10,15-16H,4,11-14,17H2,1-3H3/b10-7+
• InChIKey: QKUJPAPQDKYCOG-JXMROGBWSA-N
• XLogP: 4.46
• TPSA: 80.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.00
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
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)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 55506327) is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one is CCOc1cc(/C=C/C(=O)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)cc(Cl)c1OC.

What is the InChIKey of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is QKUJPAPQDKYCOG-JXMROGBWSA-N. The full InChI is InChI=1S/C26H29ClN4O4/c1-4-34-22-16-19(15-21(27)25(22)33-3)7-10-24(32)31-13-11-30(12-14-31)17-23-28-26(29-35-23)20-8-5-18(2)6-9-20/h5-10,15-16H,4,11-14,17H2,1-3H3/b10-7+.

What are the key properties of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one?

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 497.00 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55506327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).