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

C34H31Br2N3O5 — CID 126407485

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

N-[(E)-[2,3-dibromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126407485) has the molecular formula C34H31Br2N3O5 and a molecular weight of 721.45 g/mol. Its IUPAC name is N-[(E)-[2,3-dibromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[2,3-dibromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126407485
• Molecular Formula: C34H31Br2N3O5
• Molecular Weight: 721.45 g/mol
• Exact Mass: 719.06
• IUPAC Name: N-[(E)-[2,3-dibromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: COc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c(Br)c(Br)c1OCc1cccc(C)c1
• InChI: InChI=1S/C34H31Br2N3O5/c1-21-6-5-7-24(16-21)19-43-33-30(41-4)17-25(31(35)32(33)36)18-37-38-34(40)29-15-14-28(44-29)20-42-27-12-10-26(11-13-27)39-22(2)8-9-23(39)3/h5-18H,19-20H2,1-4H3,(H,38,40)/b37-18+
• InChIKey: LPMWEGJSYSQKJZ-RQRWGXNHSA-N
• XLogP: 8.45
• TPSA: 87.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.45
LogP ≤ 5	8.45
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)-[2,3-dibromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[2,3-dibromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126407485) is N-[(E)-[2,3-dibromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(E)-[2,3-dibromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is COc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c(Br)c(Br)c1OCc1cccc(C)c1.

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

The InChIKey is LPMWEGJSYSQKJZ-RQRWGXNHSA-N. The full InChI is InChI=1S/C34H31Br2N3O5/c1-21-6-5-7-24(16-21)19-43-33-30(41-4)17-25(31(35)32(33)36)18-37-38-34(40)29-15-14-28(44-29)20-42-27-12-10-26(11-13-27)39-22(2)8-9-23(39)3/h5-18H,19-20H2,1-4H3,(H,38,40)/b37-18+.

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

N-[(E)-[2,3-dibromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 721.45 g/mol, XLogP of 8.45, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2,3-dibromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126407485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).