[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(4-chloro-3,5-dimethylphenoxy)propanoate

C28H27ClN2O6 — CID 19203405

About [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(4-chloro-3,5-dimethylphenoxy)propanoate

[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(4-chloro-3,5-dimethylphenoxy)propanoate (PubChem CID 19203405) has the molecular formula C28H27ClN2O6 and a molecular weight of 522.99 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(4-chloro-3,5-dimethylphenoxy)propanoate.

Molecular Properties

• Compound Name: [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(4-chloro-3,5-dimethylphenoxy)propanoate
• PubChem CID: 19203405
• Molecular Formula: C28H27ClN2O6
• Molecular Weight: 522.99 g/mol
• Exact Mass: 522.16
• IUPAC Name: [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(4-chloro-3,5-dimethylphenoxy)propanoate
• SMILES: CCOc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OC(=O)C(C)Oc1cc(C)c(Cl)c(C)c1
• InChI: InChI=1S/C28H27ClN2O6/c1-5-34-25-14-20(13-21(15-30)27(32)31-16-22-7-6-10-35-22)8-9-24(25)37-28(33)19(4)36-23-11-17(2)26(29)18(3)12-23/h6-14,19H,5,16H2,1-4H3,(H,31,32)/b21-13+
• InChIKey: FSYFDJKEOHEPEB-FYJGNVAPSA-N
• XLogP: 5.54
• TPSA: 110.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.99
LogP ≤ 5	5.54
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-ethoxyphenyl] 2-(4-chloro-3,5-dimethylphenoxy)propanoate?

The IUPAC name of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(4-chloro-3,5-dimethylphenoxy)propanoate (CID 19203405) is [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(4-chloro-3,5-dimethylphenoxy)propanoate.

What is the SMILES notation for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(4-chloro-3,5-dimethylphenoxy)propanoate?

The canonical SMILES for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(4-chloro-3,5-dimethylphenoxy)propanoate is CCOc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OC(=O)C(C)Oc1cc(C)c(Cl)c(C)c1.

What is the InChIKey of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(4-chloro-3,5-dimethylphenoxy)propanoate?

The InChIKey is FSYFDJKEOHEPEB-FYJGNVAPSA-N. The full InChI is InChI=1S/C28H27ClN2O6/c1-5-34-25-14-20(13-21(15-30)27(32)31-16-22-7-6-10-35-22)8-9-24(25)37-28(33)19(4)36-23-11-17(2)26(29)18(3)12-23/h6-14,19H,5,16H2,1-4H3,(H,31,32)/b21-13+.

What are the key properties of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(4-chloro-3,5-dimethylphenoxy)propanoate?

[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(4-chloro-3,5-dimethylphenoxy)propanoate has a molecular weight of 522.99 g/mol, XLogP of 5.54, 10 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-ethoxyphenyl] 2-(4-chloro-3,5-dimethylphenoxy)propanoate is sourced from PubChem (CID 19203405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).