2,4-dichloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide

C22H17Cl2FN2O3 — CID 110338078

About 2,4-dichloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide

2,4-dichloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide (PubChem CID 110338078) has the molecular formula C22H17Cl2FN2O3 and a molecular weight of 447.29 g/mol. Its IUPAC name is 2,4-dichloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
• PubChem CID: 110338078
• Molecular Formula: C22H17Cl2FN2O3
• Molecular Weight: 447.29 g/mol
• Exact Mass: 446.06
• IUPAC Name: 2,4-dichloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
• SMILES: COc1cc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)ccc1OCc1ccccc1F
• InChI: InChI=1S/C22H17Cl2FN2O3/c1-29-21-10-14(6-9-20(21)30-13-15-4-2-3-5-19(15)25)12-26-27-22(28)17-8-7-16(23)11-18(17)24/h2-12H,13H2,1H3,(H,27,28)/b26-12+
• InChIKey: YBJAXBKATWXSHF-RPPGKUMJSA-N
• XLogP: 5.48
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.29
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide?

The IUPAC name of 2,4-dichloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide (CID 110338078) is 2,4-dichloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide?

The canonical SMILES for 2,4-dichloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide is COc1cc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)ccc1OCc1ccccc1F.

What is the InChIKey of 2,4-dichloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide?

The InChIKey is YBJAXBKATWXSHF-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H17Cl2FN2O3/c1-29-21-10-14(6-9-20(21)30-13-15-4-2-3-5-19(15)25)12-26-27-22(28)17-8-7-16(23)11-18(17)24/h2-12H,13H2,1H3,(H,27,28)/b26-12+.

What are the key properties of 2,4-dichloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide?

2,4-dichloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 447.29 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 110338078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).