N-[(E)-[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

C33H29N3O6 — CID 126408718

About N-[(E)-[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

N-[(E)-[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126408718) has the molecular formula C33H29N3O6 and a molecular weight of 563.61 g/mol. Its IUPAC name is N-[(E)-[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126408718
• Molecular Formula: C33H29N3O6
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.21
• IUPAC Name: N-[(E)-[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cccc(OCc4ccc5c(c4)OCO5)c3)o2)cc1
• InChI: InChI=1S/C33H29N3O6/c1-22-6-7-23(2)36(22)26-9-11-27(12-10-26)39-20-29-13-15-31(42-29)33(37)35-34-18-24-4-3-5-28(16-24)38-19-25-8-14-30-32(17-25)41-21-40-30/h3-18H,19-21H2,1-2H3,(H,35,37)/b34-18+
• InChIKey: PNOSMFXGVXBERU-FABQOPTDSA-N
• XLogP: 6.34
• TPSA: 96.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126408718) is N-[(E)-[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

What is the SMILES notation for N-[(E)-[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The canonical SMILES for N-[(E)-[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cccc(OCc4ccc5c(c4)OCO5)c3)o2)cc1.

What is the InChIKey of N-[(E)-[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The InChIKey is PNOSMFXGVXBERU-FABQOPTDSA-N. The full InChI is InChI=1S/C33H29N3O6/c1-22-6-7-23(2)36(22)26-9-11-27(12-10-26)39-20-29-13-15-31(42-29)33(37)35-34-18-24-4-3-5-28(16-24)38-19-25-8-14-30-32(17-25)41-21-40-30/h3-18H,19-21H2,1-2H3,(H,35,37)/b34-18+.

What are the key properties of N-[(E)-[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

N-[(E)-[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 563.61 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126408718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).