N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

C27H24BrN5O7 — CID 126411750

About N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126411750) has the molecular formula C27H24BrN5O7 and a molecular weight of 610.42 g/mol. Its IUPAC name is N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126411750
• Molecular Formula: C27H24BrN5O7
• Molecular Weight: 610.42 g/mol
• Exact Mass: 609.09
• IUPAC Name: N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-nitrophenyl]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(Br)c(OCC(N)=O)c([N+](=O)[O-])c3)o2)cc1
• InChI: InChI=1S/C27H24BrN5O7/c1-16-3-4-17(2)32(16)19-5-7-20(8-6-19)38-14-21-9-10-24(40-21)27(35)31-30-13-18-11-22(28)26(39-15-25(29)34)23(12-18)33(36)37/h3-13H,14-15H2,1-2H3,(H2,29,34)(H,31,35)/b30-13+
• InChIKey: ZLSASPVWZDCQDU-VVEOGCPPSA-N
• XLogP: 4.56
• TPSA: 164.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.42
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126411750) is N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

What is the SMILES notation for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The canonical SMILES for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-nitrophenyl]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(Br)c(OCC(N)=O)c([N+](=O)[O-])c3)o2)cc1.

What is the InChIKey of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The InChIKey is ZLSASPVWZDCQDU-VVEOGCPPSA-N. The full InChI is InChI=1S/C27H24BrN5O7/c1-16-3-4-17(2)32(16)19-5-7-20(8-6-19)38-14-21-9-10-24(40-21)27(35)31-30-13-18-11-22(28)26(39-15-25(29)34)23(12-18)33(36)37/h3-13H,14-15H2,1-2H3,(H2,29,34)(H,31,35)/b30-13+.

What are the key properties of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 610.42 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126411750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).