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

C29H30N4O6 — CID 126407943

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]furan-2-carboxamide (PubChem CID 126407943) has the molecular formula C29H30N4O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]furan-2-carboxamide
• PubChem CID: 126407943
• Molecular Formula: C29H30N4O6
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.22
• IUPAC Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]furan-2-carboxamide
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3OC(C)(C)C)o2)cc1
• InChI: InChI=1S/C29H30N4O6/c1-19-9-10-20(2)32(19)22-11-13-23(14-12-22)37-18-24-15-16-26(38-24)28(34)31-30-17-21-7-6-8-25(33(35)36)27(21)39-29(3,4)5/h6-17H,18H2,1-5H3,(H,31,34)/b30-17+
• InChIKey: NBHKSGIHUALESM-OCSSWDANSA-N
• XLogP: 6.12
• TPSA: 121.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]furan-2-carboxamide?

The IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]furan-2-carboxamide (CID 126407943) is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]furan-2-carboxamide.

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

The canonical SMILES for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3OC(C)(C)C)o2)cc1.

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

The InChIKey is NBHKSGIHUALESM-OCSSWDANSA-N. The full InChI is InChI=1S/C29H30N4O6/c1-19-9-10-20(2)32(19)22-11-13-23(14-12-22)37-18-24-15-16-26(38-24)28(34)31-30-17-21-7-6-8-25(33(35)36)27(21)39-29(3,4)5/h6-17H,18H2,1-5H3,(H,31,34)/b30-17+.

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]furan-2-carboxamide has a molecular weight of 530.58 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-[(2-methylpropan-2-yl)oxy]-3-nitrophenyl]methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 126407943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).