N-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

C34H30BrCl2N3O5 — CID 126409070

About N-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

N-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126409070) has the molecular formula C34H30BrCl2N3O5 and a molecular weight of 711.44 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126409070
• Molecular Formula: C34H30BrCl2N3O5
• Molecular Weight: 711.44 g/mol
• Exact Mass: 709.07
• IUPAC Name: N-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: CCOc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C34H30BrCl2N3O5/c1-4-42-32-17-24(15-28(35)33(32)44-19-23-7-13-29(36)30(37)16-23)18-38-39-34(41)31-14-12-27(45-31)20-43-26-10-8-25(9-11-26)40-21(2)5-6-22(40)3/h5-18H,4,19-20H2,1-3H3,(H,39,41)/b38-18+
• InChIKey: QKWTXQWGIUIBLM-CDLBOOTPSA-N
• XLogP: 9.08
• TPSA: 87.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.44
LogP ≤ 5	9.08
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-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126409070) is N-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is CCOc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is QKWTXQWGIUIBLM-CDLBOOTPSA-N. The full InChI is InChI=1S/C34H30BrCl2N3O5/c1-4-42-32-17-24(15-28(35)33(32)44-19-23-7-13-29(36)30(37)16-23)18-38-39-34(41)31-14-12-27(45-31)20-43-26-10-8-25(9-11-26)40-21(2)5-6-22(40)3/h5-18H,4,19-20H2,1-3H3,(H,39,41)/b38-18+.

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

N-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 711.44 g/mol, XLogP of 9.08, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126409070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).