(2-chlorophenyl)methyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate

C25H14Cl2N4O3 — CID 50886202

About (2-chlorophenyl)methyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate

(2-chlorophenyl)methyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate (PubChem CID 50886202) has the molecular formula C25H14Cl2N4O3 and a molecular weight of 489.32 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate.

Molecular Properties

• Compound Name: (2-chlorophenyl)methyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate
• PubChem CID: 50886202
• Molecular Formula: C25H14Cl2N4O3
• Molecular Weight: 489.32 g/mol
• Exact Mass: 488.04
• IUPAC Name: (2-chlorophenyl)methyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate
• SMILES: N#CC(C#N)=C(N)/C(C#N)=C/c1ccc(-c2ccc(Cl)c(C(=O)OCc3ccccc3Cl)c2)o1
• InChI: InChI=1S/C25H14Cl2N4O3/c26-21-4-2-1-3-16(21)14-33-25(32)20-10-15(5-7-22(20)27)23-8-6-19(34-23)9-17(11-28)24(31)18(12-29)13-30/h1-10H,14,31H2/b17-9+
• InChIKey: AJSSDQMDYJVPLV-RQZCQDPDSA-N
• XLogP: 5.78
• TPSA: 136.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.32
LogP ≤ 5	5.78
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate?

The IUPAC name of (2-chlorophenyl)methyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate (CID 50886202) is (2-chlorophenyl)methyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate.

What is the SMILES notation for (2-chlorophenyl)methyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate?

The canonical SMILES for (2-chlorophenyl)methyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate is N#CC(C#N)=C(N)/C(C#N)=C/c1ccc(-c2ccc(Cl)c(C(=O)OCc3ccccc3Cl)c2)o1.

What is the InChIKey of (2-chlorophenyl)methyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate?

The InChIKey is AJSSDQMDYJVPLV-RQZCQDPDSA-N. The full InChI is InChI=1S/C25H14Cl2N4O3/c26-21-4-2-1-3-16(21)14-33-25(32)20-10-15(5-7-22(20)27)23-8-6-19(34-23)9-17(11-28)24(31)18(12-29)13-30/h1-10H,14,31H2/b17-9+.

What are the key properties of (2-chlorophenyl)methyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate?

(2-chlorophenyl)methyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate has a molecular weight of 489.32 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)methyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate is sourced from PubChem (CID 50886202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).