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

C23H21BrN2O6 — CID 19227905

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

[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-bromophenoxy)acetate (PubChem CID 19227905) has the molecular formula C23H21BrN2O6 and a molecular weight of 501.33 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-bromophenoxy)acetate.

Molecular Properties

• Compound Name: [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-bromophenoxy)acetate
• PubChem CID: 19227905
• Molecular Formula: C23H21BrN2O6
• Molecular Weight: 501.33 g/mol
• Exact Mass: 500.06
• IUPAC Name: [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-bromophenoxy)acetate
• SMILES: COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)COc1cccc(Br)c1
• InChI: InChI=1S/C23H21BrN2O6/c1-29-21-12-16(11-17(14-25)23(28)26-7-9-30-10-8-26)5-6-20(21)32-22(27)15-31-19-4-2-3-18(24)13-19/h2-6,11-13H,7-10,15H2,1H3/b17-11+
• InChIKey: DFFKHJLUPNFCAD-GZTJUZNOSA-N
• XLogP: 3.21
• TPSA: 98.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.33
LogP ≤ 5	3.21
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-(3-bromophenoxy)acetate?

The IUPAC name of [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-bromophenoxy)acetate (CID 19227905) is [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-bromophenoxy)acetate.

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

The canonical SMILES for [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-bromophenoxy)acetate is COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)COc1cccc(Br)c1.

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

The InChIKey is DFFKHJLUPNFCAD-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H21BrN2O6/c1-29-21-12-16(11-17(14-25)23(28)26-7-9-30-10-8-26)5-6-20(21)32-22(27)15-31-19-4-2-3-18(24)13-19/h2-6,11-13H,7-10,15H2,1H3/b17-11+.

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

[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-bromophenoxy)acetate has a molecular weight of 501.33 g/mol, XLogP of 3.21, 7 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-(3-bromophenoxy)acetate is sourced from PubChem (CID 19227905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).