N-[(E)-[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

C33H28Br2IN3O5 — CID 126407866

About N-[(E)-[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

N-[(E)-[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126407866) has the molecular formula C33H28Br2IN3O5 and a molecular weight of 833.31 g/mol. Its IUPAC name is N-[(E)-[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126407866
• Molecular Formula: C33H28Br2IN3O5
• Molecular Weight: 833.31 g/mol
• Exact Mass: 830.94
• IUPAC Name: N-[(E)-[4-[(2,4-dibromophenyl)methoxy]-3-iodo-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)cc(I)c1OCc1ccc(Br)cc1Br
• InChI: InChI=1S/C33H28Br2IN3O5/c1-20-4-5-21(2)39(20)25-8-10-26(11-9-25)42-19-27-12-13-30(44-27)33(40)38-37-17-22-14-29(36)32(31(15-22)41-3)43-18-23-6-7-24(34)16-28(23)35/h4-17H,18-19H2,1-3H3,(H,38,40)/b37-17+
• InChIKey: MNOSUEDPOLWUGV-YSYOEVFLSA-N
• XLogP: 8.75
• TPSA: 87.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.31
LogP ≤ 5	8.75
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126407866) is N-[(E)-[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(E)-[4-[(2,4-dibromophenyl)methoxy]-3-iodo-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)cc(I)c1OCc1ccc(Br)cc1Br.

What is the InChIKey of N-[(E)-[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The InChIKey is MNOSUEDPOLWUGV-YSYOEVFLSA-N. The full InChI is InChI=1S/C33H28Br2IN3O5/c1-20-4-5-21(2)39(20)25-8-10-26(11-9-25)42-19-27-12-13-30(44-27)33(40)38-37-17-22-14-29(36)32(31(15-22)41-3)43-18-23-6-7-24(34)16-28(23)35/h4-17H,18-19H2,1-3H3,(H,38,40)/b37-17+.

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

N-[(E)-[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 833.31 g/mol, XLogP of 8.75, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126407866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).