N-[(E)-[2-bromo-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

C31H34BrN3O5 — CID 126404603

About N-[(E)-[2-bromo-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

N-[(E)-[2-bromo-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126404603) has the molecular formula C31H34BrN3O5 and a molecular weight of 608.53 g/mol. Its IUPAC name is N-[(E)-[2-bromo-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[2-bromo-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126404603
• Molecular Formula: C31H34BrN3O5
• Molecular Weight: 608.53 g/mol
• Exact Mass: 607.17
• IUPAC Name: N-[(E)-[2-bromo-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]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)cc1OC(C)(C)C
• InChI: InChI=1S/C31H34BrN3O5/c1-7-37-28-16-22(26(32)17-29(28)40-31(4,5)6)18-33-34-30(36)27-15-14-25(39-27)19-38-24-12-10-23(11-13-24)35-20(2)8-9-21(35)3/h8-18H,7,19H2,1-6H3,(H,34,36)/b33-18+
• InChIKey: BEGWKBMFJXMGBJ-DPNNOFEESA-N
• XLogP: 7.37
• TPSA: 87.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.53
LogP ≤ 5	7.37
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-bromo-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[2-bromo-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126404603) is N-[(E)-[2-bromo-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

What is the SMILES notation for N-[(E)-[2-bromo-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The canonical SMILES for N-[(E)-[2-bromo-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]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)cc1OC(C)(C)C.

What is the InChIKey of N-[(E)-[2-bromo-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The InChIKey is BEGWKBMFJXMGBJ-DPNNOFEESA-N. The full InChI is InChI=1S/C31H34BrN3O5/c1-7-37-28-16-22(26(32)17-29(28)40-31(4,5)6)18-33-34-30(36)27-15-14-25(39-27)19-38-24-12-10-23(11-13-24)35-20(2)8-9-21(35)3/h8-18H,7,19H2,1-6H3,(H,34,36)/b33-18+.

What are the key properties of N-[(E)-[2-bromo-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

N-[(E)-[2-bromo-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 608.53 g/mol, XLogP of 7.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-bromo-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126404603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).