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

C36H30BrN3O4 — CID 126404506

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

N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126404506) has the molecular formula C36H30BrN3O4 and a molecular weight of 648.56 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126404506
• Molecular Formula: C36H30BrN3O4
• Molecular Weight: 648.56 g/mol
• Exact Mass: 647.14
• IUPAC Name: N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)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/c3ccc(OCc4cccc5ccccc45)c(Br)c3)o2)cc1
• InChI: InChI=1S/C36H30BrN3O4/c1-24-10-11-25(2)40(24)29-13-15-30(16-14-29)42-23-31-17-19-35(44-31)36(41)39-38-21-26-12-18-34(33(37)20-26)43-22-28-8-5-7-27-6-3-4-9-32(27)28/h3-21H,22-23H2,1-2H3,(H,39,41)/b38-21+
• InChIKey: ANOWHYMPWMVFFH-BBUXEPKYSA-N
• XLogP: 8.52
• TPSA: 77.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.56
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126404506) is N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)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/c3ccc(OCc4cccc5ccccc45)c(Br)c3)o2)cc1.

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

The InChIKey is ANOWHYMPWMVFFH-BBUXEPKYSA-N. The full InChI is InChI=1S/C36H30BrN3O4/c1-24-10-11-25(2)40(24)29-13-15-30(16-14-29)42-23-31-17-19-35(44-31)36(41)39-38-21-26-12-18-34(33(37)20-26)43-22-28-8-5-7-27-6-3-4-9-32(27)28/h3-21H,22-23H2,1-2H3,(H,39,41)/b38-21+.

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

N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 648.56 g/mol, XLogP of 8.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126404506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).