2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylbenzamide

C27H22ClIN2O3 — CID 126059438

About 2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylbenzamide

2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylbenzamide (PubChem CID 126059438) has the molecular formula C27H22ClIN2O3 and a molecular weight of 584.84 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylbenzamide
• PubChem CID: 126059438
• Molecular Formula: C27H22ClIN2O3
• Molecular Weight: 584.84 g/mol
• Exact Mass: 584.04
• IUPAC Name: 2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylbenzamide
• SMILES: COc1cc(/C=N\NC(=O)c2ccc(C)cc2Cl)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C27H22ClIN2O3/c1-17-10-11-22(23(28)12-17)27(32)31-30-15-18-13-24(29)26(25(14-18)33-2)34-16-20-8-5-7-19-6-3-4-9-21(19)20/h3-15H,16H2,1-2H3,(H,31,32)/b30-15-
• InChIKey: WGHVBLVKGLXLBI-MNDYBZJGSA-N
• XLogP: 6.76
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.84
LogP ≤ 5	6.76
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-chloro-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylbenzamide?

The IUPAC name of 2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylbenzamide (CID 126059438) is 2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylbenzamide.

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

The canonical SMILES for 2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylbenzamide is COc1cc(/C=N\NC(=O)c2ccc(C)cc2Cl)cc(I)c1OCc1cccc2ccccc12.

What is the InChIKey of 2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylbenzamide?

The InChIKey is WGHVBLVKGLXLBI-MNDYBZJGSA-N. The full InChI is InChI=1S/C27H22ClIN2O3/c1-17-10-11-22(23(28)12-17)27(32)31-30-15-18-13-24(29)26(25(14-18)33-2)34-16-20-8-5-7-19-6-3-4-9-21(19)20/h3-15H,16H2,1-2H3,(H,31,32)/b30-15-.

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

2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylbenzamide has a molecular weight of 584.84 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 126059438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).