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

C34H30Br2ClN3O5 — CID 126410908

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

N-[(E)-[3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126410908) has the molecular formula C34H30Br2ClN3O5 and a molecular weight of 755.89 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126410908
• Molecular Formula: C34H30Br2ClN3O5
• Molecular Weight: 755.89 g/mol
• Exact Mass: 753.02
• IUPAC Name: N-[(E)-[3-chloro-4-[(2,4-dibromophenyl)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(Cl)c1OCc1ccc(Br)cc1Br
• InChI: InChI=1S/C34H30Br2ClN3O5/c1-4-42-32-16-23(15-30(37)33(32)44-19-24-7-8-25(35)17-29(24)36)18-38-39-34(41)31-14-13-28(45-31)20-43-27-11-9-26(10-12-27)40-21(2)5-6-22(40)3/h5-18H,4,19-20H2,1-3H3,(H,39,41)/b38-18+
• InChIKey: WXPVCTMDBUINMY-CDLBOOTPSA-N
• XLogP: 9.19
• 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	755.89
LogP ≤ 5	9.19
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-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126410908) is N-[(E)-[3-chloro-4-[(2,4-dibromophenyl)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-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The canonical SMILES for N-[(E)-[3-chloro-4-[(2,4-dibromophenyl)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(Cl)c1OCc1ccc(Br)cc1Br.

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

The InChIKey is WXPVCTMDBUINMY-CDLBOOTPSA-N. The full InChI is InChI=1S/C34H30Br2ClN3O5/c1-4-42-32-16-23(15-30(37)33(32)44-19-24-7-8-25(35)17-29(24)36)18-38-39-34(41)31-14-13-28(45-31)20-43-27-11-9-26(10-12-27)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-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

N-[(E)-[3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 755.89 g/mol, XLogP of 9.19, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126410908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).