[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate

C25H19BrN2O5 — CID 19195328

About [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate

[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate (PubChem CID 19195328) has the molecular formula C25H19BrN2O5 and a molecular weight of 507.34 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate
• PubChem CID: 19195328
• Molecular Formula: C25H19BrN2O5
• Molecular Weight: 507.34 g/mol
• Exact Mass: 506.05
• IUPAC Name: [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(/C=C/C(=O)Oc2ccc(/C=C(\C#N)C(=O)NCc3ccco3)cc2)cc1Br
• InChI: InChI=1S/C25H19BrN2O5/c1-31-23-10-6-18(14-22(23)26)7-11-24(29)33-20-8-4-17(5-9-20)13-19(15-27)25(30)28-16-21-3-2-12-32-21/h2-14H,16H2,1H3,(H,28,30)/b11-7+,19-13+
• InChIKey: SHCCZLFGWCBNIX-MMWWNLEXSA-N
• XLogP: 4.89
• TPSA: 101.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.34
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate (CID 19195328) is [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2ccc(/C=C(\C#N)C(=O)NCc3ccco3)cc2)cc1Br.

What is the InChIKey of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate?

The InChIKey is SHCCZLFGWCBNIX-MMWWNLEXSA-N. The full InChI is InChI=1S/C25H19BrN2O5/c1-31-23-10-6-18(14-22(23)26)7-11-24(29)33-20-8-4-17(5-9-20)13-19(15-27)25(30)28-16-21-3-2-12-32-21/h2-14H,16H2,1H3,(H,28,30)/b11-7+,19-13+.

What are the key properties of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate?

[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate has a molecular weight of 507.34 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19195328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).