N-[(E)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

C30H32BrN3O5 — CID 126403644

About N-[(E)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

N-[(E)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126403644) has the molecular formula C30H32BrN3O5 and a molecular weight of 594.51 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126403644
• Molecular Formula: C30H32BrN3O5
• Molecular Weight: 594.51 g/mol
• Exact Mass: 593.15
• IUPAC Name: N-[(E)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: CC[C@@H](C)Oc1c(Br)cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc1OC
• InChI: InChI=1S/C30H32BrN3O5/c1-6-21(4)38-29-26(31)15-22(16-28(29)36-5)17-32-33-30(35)27-14-13-25(39-27)18-37-24-11-9-23(10-12-24)34-19(2)7-8-20(34)3/h7-17,21H,6,18H2,1-5H3,(H,33,35)/b32-17+/t21-/m1/s1
• InChIKey: HWQGPVMRLVQXPH-DPNMHVQBSA-N
• XLogP: 6.98
• TPSA: 87.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.51
LogP ≤ 5	6.98
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-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126403644) is N-[(E)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(E)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is CC[C@@H](C)Oc1c(Br)cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc1OC.

What is the InChIKey of N-[(E)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The InChIKey is HWQGPVMRLVQXPH-DPNMHVQBSA-N. The full InChI is InChI=1S/C30H32BrN3O5/c1-6-21(4)38-29-26(31)15-22(16-28(29)36-5)17-32-33-30(35)27-14-13-25(39-27)18-37-24-11-9-23(10-12-24)34-19(2)7-8-20(34)3/h7-17,21H,6,18H2,1-5H3,(H,33,35)/b32-17+/t21-/m1/s1.

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

N-[(E)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 594.51 g/mol, XLogP of 6.98, 11 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-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126403644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).