N-[(E)-[3,5-dichloro-4-(cyanomethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

C27H22Cl2N4O4 — CID 126406792

About N-[(E)-[3,5-dichloro-4-(cyanomethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

N-[(E)-[3,5-dichloro-4-(cyanomethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126406792) has the molecular formula C27H22Cl2N4O4 and a molecular weight of 537.40 g/mol. Its IUPAC name is N-[(E)-[3,5-dichloro-4-(cyanomethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[3,5-dichloro-4-(cyanomethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126406792
• Molecular Formula: C27H22Cl2N4O4
• Molecular Weight: 537.40 g/mol
• Exact Mass: 536.10
• IUPAC Name: N-[(E)-[3,5-dichloro-4-(cyanomethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cc(Cl)c(OCC#N)c(Cl)c3)o2)cc1
• InChI: InChI=1S/C27H22Cl2N4O4/c1-17-3-4-18(2)33(17)20-5-7-21(8-6-20)36-16-22-9-10-25(37-22)27(34)32-31-15-19-13-23(28)26(24(29)14-19)35-12-11-30/h3-10,13-15H,12,16H2,1-2H3,(H,32,34)/b31-15+
• InChIKey: JPXSYNVRFXQNHK-IBBHUPRXSA-N
• XLogP: 6.24
• TPSA: 101.78 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	537.40
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3,5-dichloro-4-(cyanomethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[3,5-dichloro-4-(cyanomethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126406792) is N-[(E)-[3,5-dichloro-4-(cyanomethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

What is the SMILES notation for N-[(E)-[3,5-dichloro-4-(cyanomethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The canonical SMILES for N-[(E)-[3,5-dichloro-4-(cyanomethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cc(Cl)c(OCC#N)c(Cl)c3)o2)cc1.

What is the InChIKey of N-[(E)-[3,5-dichloro-4-(cyanomethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The InChIKey is JPXSYNVRFXQNHK-IBBHUPRXSA-N. The full InChI is InChI=1S/C27H22Cl2N4O4/c1-17-3-4-18(2)33(17)20-5-7-21(8-6-20)36-16-22-9-10-25(37-22)27(34)32-31-15-19-13-23(28)26(24(29)14-19)35-12-11-30/h3-10,13-15H,12,16H2,1-2H3,(H,32,34)/b31-15+.

What are the key properties of N-[(E)-[3,5-dichloro-4-(cyanomethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

N-[(E)-[3,5-dichloro-4-(cyanomethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 537.40 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3,5-dichloro-4-(cyanomethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126406792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).