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

C27H16BrCl2IN2O3 — CID 126022121

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

5-bromo-N-[(Z)-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (PubChem CID 126022121) has the molecular formula C27H16BrCl2IN2O3 and a molecular weight of 694.15 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(Z)-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
• PubChem CID: 126022121
• Molecular Formula: C27H16BrCl2IN2O3
• Molecular Weight: 694.15 g/mol
• Exact Mass: 691.88
• IUPAC Name: 5-bromo-N-[(Z)-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
• SMILES: O=C(N/N=C\c1cc(Cl)c(OCc2cccc3ccccc23)c(Cl)c1)c1cc2cc(Br)cc(I)c2o1
• InChI: InChI=1S/C27H16BrCl2IN2O3/c28-19-10-18-11-24(36-25(18)23(31)12-19)27(34)33-32-13-15-8-21(29)26(22(30)9-15)35-14-17-6-3-5-16-4-1-2-7-20(16)17/h1-13H,14H2,(H,33,34)/b32-13-
• InChIKey: NWMJSEWTPFYXQA-VKVKMMGJSA-N
• XLogP: 8.60
• 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	694.15
LogP ≤ 5	8.60
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-bromo-N-[(Z)-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?

The IUPAC name of 5-bromo-N-[(Z)-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (CID 126022121) is 5-bromo-N-[(Z)-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

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

The canonical SMILES for 5-bromo-N-[(Z)-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is O=C(N/N=C\c1cc(Cl)c(OCc2cccc3ccccc23)c(Cl)c1)c1cc2cc(Br)cc(I)c2o1.

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

The InChIKey is NWMJSEWTPFYXQA-VKVKMMGJSA-N. The full InChI is InChI=1S/C27H16BrCl2IN2O3/c28-19-10-18-11-24(36-25(18)23(31)12-19)27(34)33-32-13-15-8-21(29)26(22(30)9-15)35-14-17-6-3-5-16-4-1-2-7-20(16)17/h1-13H,14H2,(H,33,34)/b32-13-.

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

5-bromo-N-[(Z)-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide has a molecular weight of 694.15 g/mol, XLogP of 8.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(Z)-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126022121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).