[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-bromo-2-tert-butylphenoxy)acetate

C28H27BrN2O6 — CID 19180088

About [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-bromo-2-tert-butylphenoxy)acetate

[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-bromo-2-tert-butylphenoxy)acetate (PubChem CID 19180088) has the molecular formula C28H27BrN2O6 and a molecular weight of 567.44 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-bromo-2-tert-butylphenoxy)acetate.

Molecular Properties

• Compound Name: [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-bromo-2-tert-butylphenoxy)acetate
• PubChem CID: 19180088
• Molecular Formula: C28H27BrN2O6
• Molecular Weight: 567.44 g/mol
• Exact Mass: 566.11
• IUPAC Name: [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-bromo-2-tert-butylphenoxy)acetate
• SMILES: COc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OC(=O)COc1ccc(Br)cc1C(C)(C)C
• InChI: InChI=1S/C28H27BrN2O6/c1-28(2,3)22-14-20(29)8-10-23(22)36-17-26(32)37-24-9-7-18(13-25(24)34-4)12-19(15-30)27(33)31-16-21-6-5-11-35-21/h5-14H,16-17H2,1-4H3,(H,31,33)/b19-12+
• InChIKey: PJQWNMLIXOVMGS-XDHOZWIPSA-N
• XLogP: 5.56
• TPSA: 110.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.44
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
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-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-bromo-2-tert-butylphenoxy)acetate?

The IUPAC name of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-bromo-2-tert-butylphenoxy)acetate (CID 19180088) is [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-bromo-2-tert-butylphenoxy)acetate.

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

The canonical SMILES for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-bromo-2-tert-butylphenoxy)acetate is COc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OC(=O)COc1ccc(Br)cc1C(C)(C)C.

What is the InChIKey of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-bromo-2-tert-butylphenoxy)acetate?

The InChIKey is PJQWNMLIXOVMGS-XDHOZWIPSA-N. The full InChI is InChI=1S/C28H27BrN2O6/c1-28(2,3)22-14-20(29)8-10-23(22)36-17-26(32)37-24-9-7-18(13-25(24)34-4)12-19(15-30)27(33)31-16-21-6-5-11-35-21/h5-14H,16-17H2,1-4H3,(H,31,33)/b19-12+.

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

[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-bromo-2-tert-butylphenoxy)acetate has a molecular weight of 567.44 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-bromo-2-tert-butylphenoxy)acetate is sourced from PubChem (CID 19180088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).