N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide

C31H28FIN2O5 — CID 126330932

About N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide

N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide (PubChem CID 126330932) has the molecular formula C31H28FIN2O5 and a molecular weight of 654.48 g/mol. Its IUPAC name is N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
• PubChem CID: 126330932
• Molecular Formula: C31H28FIN2O5
• Molecular Weight: 654.48 g/mol
• Exact Mass: 654.10
• IUPAC Name: N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
• SMILES: CCOc1cc(/C=N/NC(=O)c2ccc(OCc3ccccc3)c(OC)c2)cc(I)c1OCc1ccccc1F
• InChI: InChI=1S/C31H28FIN2O5/c1-3-38-29-16-22(15-26(33)30(29)40-20-24-11-7-8-12-25(24)32)18-34-35-31(36)23-13-14-27(28(17-23)37-2)39-19-21-9-5-4-6-10-21/h4-18H,3,19-20H2,1-2H3,(H,35,36)/b34-18+
• InChIKey: VLOBSUGWTKELTQ-FABQOPTDSA-N
• XLogP: 6.76
• TPSA: 78.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.48
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?

The IUPAC name of N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide (CID 126330932) is N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide.

What is the SMILES notation for N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?

The canonical SMILES for N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide is CCOc1cc(/C=N/NC(=O)c2ccc(OCc3ccccc3)c(OC)c2)cc(I)c1OCc1ccccc1F.

What is the InChIKey of N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?

The InChIKey is VLOBSUGWTKELTQ-FABQOPTDSA-N. The full InChI is InChI=1S/C31H28FIN2O5/c1-3-38-29-16-22(15-26(33)30(29)40-20-24-11-7-8-12-25(24)32)18-34-35-31(36)23-13-14-27(28(17-23)37-2)39-19-21-9-5-4-6-10-21/h4-18H,3,19-20H2,1-2H3,(H,35,36)/b34-18+.

What are the key properties of N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?

N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide has a molecular weight of 654.48 g/mol, XLogP of 6.76, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide is sourced from PubChem (CID 126330932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).