[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate

C31H38N2O6 — CID 19227819

About [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate

[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate (PubChem CID 19227819) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate.

Molecular Properties

• Compound Name: [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
• PubChem CID: 19227819
• Molecular Formula: C31H38N2O6
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.27
• IUPAC Name: [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
• SMILES: COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1
• InChI: InChI=1S/C31H38N2O6/c1-30(2,3)21-31(4,5)24-8-10-25(11-9-24)38-20-28(34)39-26-12-7-22(18-27(26)36-6)17-23(19-32)29(35)33-13-15-37-16-14-33/h7-12,17-18H,13-16,20-21H2,1-6H3/b23-17+
• InChIKey: UXYVPXYHSJGALN-HAVVHWLPSA-N
• XLogP: 5.16
• TPSA: 98.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate?

The IUPAC name of [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate (CID 19227819) is [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate.

What is the SMILES notation for [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate?

The canonical SMILES for [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate is COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1.

What is the InChIKey of [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate?

The InChIKey is UXYVPXYHSJGALN-HAVVHWLPSA-N. The full InChI is InChI=1S/C31H38N2O6/c1-30(2,3)21-31(4,5)24-8-10-25(11-9-24)38-20-28(34)39-26-12-7-22(18-27(26)36-6)17-23(19-32)29(35)33-13-15-37-16-14-33/h7-12,17-18H,13-16,20-21H2,1-6H3/b23-17+.

What are the key properties of [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate?

[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate has a molecular weight of 534.65 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate is sourced from PubChem (CID 19227819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).