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

C29H26BrClN4O5 — CID 126411044

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

N-[(E)-[2-bromo-3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126411044) has the molecular formula C29H26BrClN4O5 and a molecular weight of 625.91 g/mol. Its IUPAC name is N-[(E)-[2-bromo-3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[2-bromo-3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126411044
• Molecular Formula: C29H26BrClN4O5
• Molecular Weight: 625.91 g/mol
• Exact Mass: 624.08
• IUPAC Name: N-[(E)-[2-bromo-3-chloro-4-(cyanomethoxy)-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)c(Br)c(Cl)c1OCC#N
• InChI: InChI=1S/C29H26BrClN4O5/c1-4-37-25-15-20(26(30)27(31)28(25)38-14-13-32)16-33-34-29(36)24-12-11-23(40-24)17-39-22-9-7-21(8-10-22)35-18(2)5-6-19(35)3/h5-12,15-16H,4,14,17H2,1-3H3,(H,34,36)/b33-16+
• InChIKey: XJBRIISPAGUKRO-MHDJOFBISA-N
• XLogP: 6.75
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.91
LogP ≤ 5	6.75
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-bromo-3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[2-bromo-3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126411044) is N-[(E)-[2-bromo-3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(E)-[2-bromo-3-chloro-4-(cyanomethoxy)-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)c(Br)c(Cl)c1OCC#N.

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

The InChIKey is XJBRIISPAGUKRO-MHDJOFBISA-N. The full InChI is InChI=1S/C29H26BrClN4O5/c1-4-37-25-15-20(26(30)27(31)28(25)38-14-13-32)16-33-34-29(36)24-12-11-23(40-24)17-39-22-9-7-21(8-10-22)35-18(2)5-6-19(35)3/h5-12,15-16H,4,14,17H2,1-3H3,(H,34,36)/b33-16+.

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

N-[(E)-[2-bromo-3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 625.91 g/mol, XLogP of 6.75, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-bromo-3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126411044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).