2-[[3-(4-cyclopropylphenyl)-2-[[4-[2-(4-methoxyphenyl)ethoxy]benzoyl]amino]prop-2-enoyl]amino]ethyl acetate

C32H34N2O6 — CID 77171306

About 2-[[3-(4-cyclopropylphenyl)-2-[[4-[2-(4-methoxyphenyl)ethoxy]benzoyl]amino]prop-2-enoyl]amino]ethyl acetate

2-[[3-(4-cyclopropylphenyl)-2-[[4-[2-(4-methoxyphenyl)ethoxy]benzoyl]amino]prop-2-enoyl]amino]ethyl acetate (PubChem CID 77171306) has the molecular formula C32H34N2O6 and a molecular weight of 542.63 g/mol. Its IUPAC name is 2-[[3-(4-cyclopropylphenyl)-2-[[4-[2-(4-methoxyphenyl)ethoxy]benzoyl]amino]prop-2-enoyl]amino]ethyl acetate.

Molecular Properties

• Compound Name: 2-[[3-(4-cyclopropylphenyl)-2-[[4-[2-(4-methoxyphenyl)ethoxy]benzoyl]amino]prop-2-enoyl]amino]ethyl acetate
• PubChem CID: 77171306
• Molecular Formula: C32H34N2O6
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.24
• IUPAC Name: 2-[[3-(4-cyclopropylphenyl)-2-[[4-[2-(4-methoxyphenyl)ethoxy]benzoyl]amino]prop-2-enoyl]amino]ethyl acetate
• SMILES: COc1ccc(CCOc2ccc(C(=O)NC(=Cc3ccc(C4CC4)cc3)C(=O)NCCOC(C)=O)cc2)cc1
• InChI: InChI=1S/C32H34N2O6/c1-22(35)39-20-18-33-32(37)30(21-24-3-7-25(8-4-24)26-9-10-26)34-31(36)27-11-15-29(16-12-27)40-19-17-23-5-13-28(38-2)14-6-23/h3-8,11-16,21,26H,9-10,17-20H2,1-2H3,(H,33,37)(H,34,36)
• InChIKey: DHKVJNIFWPBSCX-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
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 2-[[3-(4-cyclopropylphenyl)-2-[[4-[2-(4-methoxyphenyl)ethoxy]benzoyl]amino]prop-2-enoyl]amino]ethyl acetate?

The IUPAC name of 2-[[3-(4-cyclopropylphenyl)-2-[[4-[2-(4-methoxyphenyl)ethoxy]benzoyl]amino]prop-2-enoyl]amino]ethyl acetate (CID 77171306) is 2-[[3-(4-cyclopropylphenyl)-2-[[4-[2-(4-methoxyphenyl)ethoxy]benzoyl]amino]prop-2-enoyl]amino]ethyl acetate.

What is the SMILES notation for 2-[[3-(4-cyclopropylphenyl)-2-[[4-[2-(4-methoxyphenyl)ethoxy]benzoyl]amino]prop-2-enoyl]amino]ethyl acetate?

The canonical SMILES for 2-[[3-(4-cyclopropylphenyl)-2-[[4-[2-(4-methoxyphenyl)ethoxy]benzoyl]amino]prop-2-enoyl]amino]ethyl acetate is COc1ccc(CCOc2ccc(C(=O)NC(=Cc3ccc(C4CC4)cc3)C(=O)NCCOC(C)=O)cc2)cc1.

What is the InChIKey of 2-[[3-(4-cyclopropylphenyl)-2-[[4-[2-(4-methoxyphenyl)ethoxy]benzoyl]amino]prop-2-enoyl]amino]ethyl acetate?

The InChIKey is DHKVJNIFWPBSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O6/c1-22(35)39-20-18-33-32(37)30(21-24-3-7-25(8-4-24)26-9-10-26)34-31(36)27-11-15-29(16-12-27)40-19-17-23-5-13-28(38-2)14-6-23/h3-8,11-16,21,26H,9-10,17-20H2,1-2H3,(H,33,37)(H,34,36).

What are the key properties of 2-[[3-(4-cyclopropylphenyl)-2-[[4-[2-(4-methoxyphenyl)ethoxy]benzoyl]amino]prop-2-enoyl]amino]ethyl acetate?

2-[[3-(4-cyclopropylphenyl)-2-[[4-[2-(4-methoxyphenyl)ethoxy]benzoyl]amino]prop-2-enoyl]amino]ethyl acetate has a molecular weight of 542.63 g/mol, XLogP of 4.64, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-cyclopropylphenyl)-2-[[4-[2-(4-methoxyphenyl)ethoxy]benzoyl]amino]prop-2-enoyl]amino]ethyl acetate is sourced from PubChem (CID 77171306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).