N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide

C23H19BrIN3O6 — CID 126274749

About N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide

N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide (PubChem CID 126274749) has the molecular formula C23H19BrIN3O6 and a molecular weight of 640.23 g/mol. Its IUPAC name is N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide
• PubChem CID: 126274749
• Molecular Formula: C23H19BrIN3O6
• Molecular Weight: 640.23 g/mol
• Exact Mass: 638.95
• IUPAC Name: N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide
• SMILES: COc1ccc([N+](=O)[O-])cc1C(=O)N/N=C\c1cc(I)c(OCc2ccc(Br)cc2)c(OC)c1
• InChI: InChI=1S/C23H19BrIN3O6/c1-32-20-8-7-17(28(30)31)11-18(20)23(29)27-26-12-15-9-19(25)22(21(10-15)33-2)34-13-14-3-5-16(24)6-4-14/h3-12H,13H2,1-2H3,(H,27,29)/b26-12-
• InChIKey: WDFHHGOLYJGWDK-ZRGSRPPYSA-N
• XLogP: 5.32
• TPSA: 112.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.23
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide?

The IUPAC name of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide (CID 126274749) is N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide.

What is the SMILES notation for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide?

The canonical SMILES for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide is COc1ccc([N+](=O)[O-])cc1C(=O)N/N=C\c1cc(I)c(OCc2ccc(Br)cc2)c(OC)c1.

What is the InChIKey of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide?

The InChIKey is WDFHHGOLYJGWDK-ZRGSRPPYSA-N. The full InChI is InChI=1S/C23H19BrIN3O6/c1-32-20-8-7-17(28(30)31)11-18(20)23(29)27-26-12-15-9-19(25)22(21(10-15)33-2)34-13-14-3-5-16(24)6-4-14/h3-12H,13H2,1-2H3,(H,27,29)/b26-12-.

What are the key properties of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide?

N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide has a molecular weight of 640.23 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide is sourced from PubChem (CID 126274749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).