ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2-methoxyphenoxy]acetate

C24H25BrN2O5 — CID 126247715

About ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2-methoxyphenoxy]acetate

ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2-methoxyphenoxy]acetate (PubChem CID 126247715) has the molecular formula C24H25BrN2O5 and a molecular weight of 501.38 g/mol. Its IUPAC name is ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2-methoxyphenoxy]acetate
• PubChem CID: 126247715
• Molecular Formula: C24H25BrN2O5
• Molecular Weight: 501.38 g/mol
• Exact Mass: 500.09
• IUPAC Name: ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2-methoxyphenoxy]acetate
• SMILES: CCOC(=O)COc1cc(Br)c(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc1OC
• InChI: InChI=1S/C24H25BrN2O5/c1-3-31-23(28)16-32-22-14-20(25)18(13-21(22)30-2)12-19(15-26)24(29)27-11-7-10-17-8-5-4-6-9-17/h4-6,8-9,12-14H,3,7,10-11,16H2,1-2H3,(H,27,29)/b19-12-
• InChIKey: ODPDUZILCYHIJE-UNOMPAQXSA-N
• XLogP: 4.06
• TPSA: 97.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.38
LogP ≤ 5	4.06
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2-methoxyphenoxy]acetate?

The IUPAC name of ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2-methoxyphenoxy]acetate (CID 126247715) is ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2-methoxyphenoxy]acetate.

What is the SMILES notation for ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2-methoxyphenoxy]acetate?

The canonical SMILES for ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2-methoxyphenoxy]acetate is CCOC(=O)COc1cc(Br)c(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc1OC.

What is the InChIKey of ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2-methoxyphenoxy]acetate?

The InChIKey is ODPDUZILCYHIJE-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H25BrN2O5/c1-3-31-23(28)16-32-22-14-20(25)18(13-21(22)30-2)12-19(15-26)24(29)27-11-7-10-17-8-5-4-6-9-17/h4-6,8-9,12-14H,3,7,10-11,16H2,1-2H3,(H,27,29)/b19-12-.

What are the key properties of ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2-methoxyphenoxy]acetate?

ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2-methoxyphenoxy]acetate has a molecular weight of 501.38 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 126247715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).