methyl 2-[[(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoate

C23H14ClF3N2O4 — CID 18863848

About methyl 2-[[(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoate

methyl 2-[[(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 18863848) has the molecular formula C23H14ClF3N2O4 and a molecular weight of 474.82 g/mol. Its IUPAC name is methyl 2-[[(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoate
• PubChem CID: 18863848
• Molecular Formula: C23H14ClF3N2O4
• Molecular Weight: 474.82 g/mol
• Exact Mass: 474.06
• IUPAC Name: methyl 2-[[(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)/C(C#N)=C/c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1
• InChI: InChI=1S/C23H14ClF3N2O4/c1-32-22(31)16-4-2-3-5-19(16)29-21(30)13(12-28)10-15-7-9-20(33-15)17-11-14(23(25,26)27)6-8-18(17)24/h2-11H,1H3,(H,29,30)/b13-10+
• InChIKey: CGXWUBVIFCTKND-JLHYYAGUSA-N
• XLogP: 5.95
• TPSA: 92.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.82
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 methyl 2-[[(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoate?

The IUPAC name of methyl 2-[[(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoate (CID 18863848) is methyl 2-[[(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoate?

The canonical SMILES for methyl 2-[[(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)/C(C#N)=C/c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1.

What is the InChIKey of methyl 2-[[(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoate?

The InChIKey is CGXWUBVIFCTKND-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H14ClF3N2O4/c1-32-22(31)16-4-2-3-5-19(16)29-21(30)13(12-28)10-15-7-9-20(33-15)17-11-14(23(25,26)27)6-8-18(17)24/h2-11H,1H3,(H,29,30)/b13-10+.

What are the key properties of methyl 2-[[(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoate?

methyl 2-[[(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 474.82 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 18863848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).