2-(4-bromophenyl)-N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide

C27H22BrIN2O3 — CID 99665428

About 2-(4-bromophenyl)-N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide

2-(4-bromophenyl)-N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide (PubChem CID 99665428) has the molecular formula C27H22BrIN2O3 and a molecular weight of 629.29 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
• PubChem CID: 99665428
• Molecular Formula: C27H22BrIN2O3
• Molecular Weight: 629.29 g/mol
• Exact Mass: 627.99
• IUPAC Name: 2-(4-bromophenyl)-N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
• SMILES: COc1cc(/C=N/NC(=O)Cc2ccc(Br)cc2)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C27H22BrIN2O3/c1-33-25-14-19(16-30-31-26(32)15-18-9-11-22(28)12-10-18)13-24(29)27(25)34-17-21-7-4-6-20-5-2-3-8-23(20)21/h2-14,16H,15,17H2,1H3,(H,31,32)/b30-16+
• InChIKey: JVZBVWDHGNZTJO-OKCVXOCRSA-N
• XLogP: 6.49
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.29
LogP ≤ 5	6.49
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 2-(4-bromophenyl)-N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(4-bromophenyl)-N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide (CID 99665428) is 2-(4-bromophenyl)-N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(4-bromophenyl)-N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(4-bromophenyl)-N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide is COc1cc(/C=N/NC(=O)Cc2ccc(Br)cc2)cc(I)c1OCc1cccc2ccccc12.

What is the InChIKey of 2-(4-bromophenyl)-N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide?

The InChIKey is JVZBVWDHGNZTJO-OKCVXOCRSA-N. The full InChI is InChI=1S/C27H22BrIN2O3/c1-33-25-14-19(16-30-31-26(32)15-18-9-11-22(28)12-10-18)13-24(29)27(25)34-17-21-7-4-6-20-5-2-3-8-23(20)21/h2-14,16H,15,17H2,1H3,(H,31,32)/b30-16+.

What are the key properties of 2-(4-bromophenyl)-N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide?

2-(4-bromophenyl)-N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide has a molecular weight of 629.29 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 99665428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).