(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]prop-2-enamide

C23H25ClN4O4 — CID 51133661

About (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]prop-2-enamide

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]prop-2-enamide (PubChem CID 51133661) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]prop-2-enamide
• PubChem CID: 51133661
• Molecular Formula: C23H25ClN4O4
• Molecular Weight: 456.93 g/mol
• Exact Mass: 456.16
• IUPAC Name: (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]prop-2-enamide
• SMILES: CCOc1cc(/C=C/C(=O)NC(c2nc(-c3ccncc3)no2)C(C)C)cc(Cl)c1OC
• InChI: InChI=1S/C23H25ClN4O4/c1-5-31-18-13-15(12-17(24)21(18)30-4)6-7-19(29)26-20(14(2)3)23-27-22(28-32-23)16-8-10-25-11-9-16/h6-14,20H,5H2,1-4H3,(H,26,29)/b7-6+
• InChIKey: PSCLUSAXJDIWCZ-VOTSOKGWSA-N
• XLogP: 4.72
• TPSA: 99.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.93
LogP ≤ 5	4.72
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)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]prop-2-enamide?

The IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]prop-2-enamide (CID 51133661) is (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]prop-2-enamide?

The canonical SMILES for (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]prop-2-enamide is CCOc1cc(/C=C/C(=O)NC(c2nc(-c3ccncc3)no2)C(C)C)cc(Cl)c1OC.

What is the InChIKey of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]prop-2-enamide?

The InChIKey is PSCLUSAXJDIWCZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c1-5-31-18-13-15(12-17(24)21(18)30-4)6-7-19(29)26-20(14(2)3)23-27-22(28-32-23)16-8-10-25-11-9-16/h6-14,20H,5H2,1-4H3,(H,26,29)/b7-6+.

What are the key properties of (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]prop-2-enamide?

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]prop-2-enamide has a molecular weight of 456.93 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 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)-N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]prop-2-enamide is sourced from PubChem (CID 51133661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).