N-[(E)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

C34H31BrN4O6 — CID 126411322

About N-[(E)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

N-[(E)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126411322) has the molecular formula C34H31BrN4O6 and a molecular weight of 671.55 g/mol. Its IUPAC name is N-[(E)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126411322
• Molecular Formula: C34H31BrN4O6
• Molecular Weight: 671.55 g/mol
• Exact Mass: 670.14
• IUPAC Name: N-[(E)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]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)cc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C34H31BrN4O6/c1-22-9-10-23(2)39(22)26-11-13-27(14-12-26)43-20-28-15-16-30(45-28)34(41)38-36-19-24-17-31(42-3)32(18-29(24)35)44-21-33(40)37-25-7-5-4-6-8-25/h4-19H,20-21H2,1-3H3,(H,37,40)(H,38,41)/b36-19+
• InChIKey: YABDEGOGNNTQDR-ODNPBWNPSA-N
• XLogP: 6.82
• TPSA: 116.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.55
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
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)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126411322) is N-[(E)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

What is the SMILES notation for N-[(E)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The canonical SMILES for N-[(E)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]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)cc1OCC(=O)Nc1ccccc1.

What is the InChIKey of N-[(E)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The InChIKey is YABDEGOGNNTQDR-ODNPBWNPSA-N. The full InChI is InChI=1S/C34H31BrN4O6/c1-22-9-10-23(2)39(22)26-11-13-27(14-12-26)43-20-28-15-16-30(45-28)34(41)38-36-19-24-17-31(42-3)32(18-29(24)35)44-21-33(40)37-25-7-5-4-6-8-25/h4-19H,20-21H2,1-3H3,(H,37,40)(H,38,41)/b36-19+.

What are the key properties of N-[(E)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

N-[(E)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 671.55 g/mol, XLogP of 6.82, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126411322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).