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

C29H29I2N3O4 — CID 126410450

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

N-[(E)-[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126410450) has the molecular formula C29H29I2N3O4 and a molecular weight of 737.38 g/mol. Its IUPAC name is N-[(E)-[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126410450
• Molecular Formula: C29H29I2N3O4
• Molecular Weight: 737.38 g/mol
• Exact Mass: 737.02
• IUPAC Name: N-[(E)-[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: CC[C@@H](C)Oc1c(I)cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc1I
• InChI: InChI=1S/C29H29I2N3O4/c1-5-20(4)37-28-25(30)14-21(15-26(28)31)16-32-33-29(35)27-13-12-24(38-27)17-36-23-10-8-22(9-11-23)34-18(2)6-7-19(34)3/h6-16,20H,5,17H2,1-4H3,(H,33,35)/b32-16+/t20-/m1/s1
• InChIKey: VTEZGVCENOIHLD-ODJJFFIBSA-N
• XLogP: 7.42
• TPSA: 77.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.38
LogP ≤ 5	7.42
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': '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-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126410450) is N-[(E)-[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(E)-[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is CC[C@@H](C)Oc1c(I)cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc1I.

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

The InChIKey is VTEZGVCENOIHLD-ODJJFFIBSA-N. The full InChI is InChI=1S/C29H29I2N3O4/c1-5-20(4)37-28-25(30)14-21(15-26(28)31)16-32-33-29(35)27-13-12-24(38-27)17-36-23-10-8-22(9-11-23)34-18(2)6-7-19(34)3/h6-16,20H,5,17H2,1-4H3,(H,33,35)/b32-16+/t20-/m1/s1.

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

N-[(E)-[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 737.38 g/mol, XLogP of 7.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126410450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).