(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide

C30H31N3O4 — CID 16625934

About (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide

(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 16625934) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
• PubChem CID: 16625934
• Molecular Formula: C30H31N3O4
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.23
• IUPAC Name: (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
• SMILES: CCOc1cc(/C=C/C(=O)NCc2ccccc2Cn2cccn2)ccc1OCCOc1ccccc1
• InChI: InChI=1S/C30H31N3O4/c1-2-35-29-21-24(13-15-28(29)37-20-19-36-27-11-4-3-5-12-27)14-16-30(34)31-22-25-9-6-7-10-26(25)23-33-18-8-17-32-33/h3-18,21H,2,19-20,22-23H2,1H3,(H,31,34)/b16-14+
• InChIKey: FEQKXKYUJUWLMS-JQIJEIRASA-N
• XLogP: 5.12
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide (CID 16625934) is (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide is CCOc1cc(/C=C/C(=O)NCc2ccccc2Cn2cccn2)ccc1OCCOc1ccccc1.

What is the InChIKey of (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?

The InChIKey is FEQKXKYUJUWLMS-JQIJEIRASA-N. The full InChI is InChI=1S/C30H31N3O4/c1-2-35-29-21-24(13-15-28(29)37-20-19-36-27-11-4-3-5-12-27)14-16-30(34)31-22-25-9-6-7-10-26(25)23-33-18-8-17-32-33/h3-18,21H,2,19-20,22-23H2,1H3,(H,31,34)/b16-14+.

What are the key properties of (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?

(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 497.60 g/mol, XLogP of 5.12, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 16625934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).