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

C28H27BrClN3O4 — CID 126408283

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

N-[(E)-(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126408283) has the molecular formula C28H27BrClN3O4 and a molecular weight of 584.90 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126408283
• Molecular Formula: C28H27BrClN3O4
• Molecular Weight: 584.90 g/mol
• Exact Mass: 583.09
• IUPAC Name: N-[(E)-(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cc(Cl)c(OC(C)C)c(Br)c3)o2)cc1
• InChI: InChI=1S/C28H27BrClN3O4/c1-17(2)36-27-24(29)13-20(14-25(27)30)15-31-32-28(34)26-12-11-23(37-26)16-35-22-9-7-21(8-10-22)33-18(3)5-6-19(33)4/h5-15,17H,16H2,1-4H3,(H,32,34)/b31-15+
• InChIKey: ODFMRCKVTXJXIH-IBBHUPRXSA-N
• XLogP: 7.23
• TPSA: 77.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.90
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126408283) is N-[(E)-(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(E)-(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cc(Cl)c(OC(C)C)c(Br)c3)o2)cc1.

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

The InChIKey is ODFMRCKVTXJXIH-IBBHUPRXSA-N. The full InChI is InChI=1S/C28H27BrClN3O4/c1-17(2)36-27-24(29)13-20(14-25(27)30)15-31-32-28(34)26-12-11-23(37-26)16-35-22-9-7-21(8-10-22)33-18(3)5-6-19(33)4/h5-15,17H,16H2,1-4H3,(H,32,34)/b31-15+.

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

N-[(E)-(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 584.90 g/mol, XLogP of 7.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126408283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).