5,7-dibromo-N-[(Z)-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide

C27H16Br2I2N2O3 — CID 21375867

About 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide

5,7-dibromo-N-[(Z)-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21375867) has the molecular formula C27H16Br2I2N2O3 and a molecular weight of 830.05 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
• PubChem CID: 21375867
• Molecular Formula: C27H16Br2I2N2O3
• Molecular Weight: 830.05 g/mol
• Exact Mass: 827.76
• IUPAC Name: 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
• SMILES: O=C(N/N=C\c1cc(I)c(OCc2ccc3ccccc3c2)c(I)c1)c1cc2cc(Br)cc(Br)c2o1
• InChI: InChI=1S/C27H16Br2I2N2O3/c28-20-10-19-11-24(36-25(19)21(29)12-20)27(34)33-32-13-16-8-22(30)26(23(31)9-16)35-14-15-5-6-17-3-1-2-4-18(17)7-15/h1-13H,14H2,(H,33,34)/b32-13-
• InChIKey: HALRHGMSWCVKPL-VKVKMMGJSA-N
• XLogP: 8.66
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.05
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The IUPAC name of 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 21375867) is 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C\c1cc(I)c(OCc2ccc3ccccc3c2)c(I)c1)c1cc2cc(Br)cc(Br)c2o1.

What is the InChIKey of 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The InChIKey is HALRHGMSWCVKPL-VKVKMMGJSA-N. The full InChI is InChI=1S/C27H16Br2I2N2O3/c28-20-10-19-11-24(36-25(19)21(29)12-20)27(34)33-32-13-16-8-22(30)26(23(31)9-16)35-14-15-5-6-17-3-1-2-4-18(17)7-15/h1-13H,14H2,(H,33,34)/b32-13-.

What are the key properties of 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide?

5,7-dibromo-N-[(Z)-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 830.05 g/mol, XLogP of 8.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dibromo-N-[(Z)-[3,5-diiodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21375867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).