N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[(2-phenylacetyl)amino]benzamide

C30H25ClFN3O4 — CID 98457289

About N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[(2-phenylacetyl)amino]benzamide

N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[(2-phenylacetyl)amino]benzamide (PubChem CID 98457289) has the molecular formula C30H25ClFN3O4 and a molecular weight of 546.00 g/mol. Its IUPAC name is N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[(2-phenylacetyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[(2-phenylacetyl)amino]benzamide
• PubChem CID: 98457289
• Molecular Formula: C30H25ClFN3O4
• Molecular Weight: 546.00 g/mol
• Exact Mass: 545.15
• IUPAC Name: N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[(2-phenylacetyl)amino]benzamide
• SMILES: COc1cc(/C=N\NC(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)ccc1OCc1ccc(F)cc1Cl
• InChI: InChI=1S/C30H25ClFN3O4/c1-38-28-15-21(7-14-27(28)39-19-23-8-11-24(32)17-26(23)31)18-33-35-30(37)22-9-12-25(13-10-22)34-29(36)16-20-5-3-2-4-6-20/h2-15,17-18H,16,19H2,1H3,(H,34,36)(H,35,37)/b33-18-
• InChIKey: HEEGMDSRFAZJPH-OHUYPAJKSA-N
• XLogP: 6.01
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.00
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[(2-phenylacetyl)amino]benzamide?

The IUPAC name of N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[(2-phenylacetyl)amino]benzamide (CID 98457289) is N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[(2-phenylacetyl)amino]benzamide.

What is the SMILES notation for N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[(2-phenylacetyl)amino]benzamide?

The canonical SMILES for N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[(2-phenylacetyl)amino]benzamide is COc1cc(/C=N\NC(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)ccc1OCc1ccc(F)cc1Cl.

What is the InChIKey of N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[(2-phenylacetyl)amino]benzamide?

The InChIKey is HEEGMDSRFAZJPH-OHUYPAJKSA-N. The full InChI is InChI=1S/C30H25ClFN3O4/c1-38-28-15-21(7-14-27(28)39-19-23-8-11-24(32)17-26(23)31)18-33-35-30(37)22-9-12-25(13-10-22)34-29(36)16-20-5-3-2-4-6-20/h2-15,17-18H,16,19H2,1H3,(H,34,36)(H,35,37)/b33-18-.

What are the key properties of N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[(2-phenylacetyl)amino]benzamide?

N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[(2-phenylacetyl)amino]benzamide has a molecular weight of 546.00 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[(2-phenylacetyl)amino]benzamide is sourced from PubChem (CID 98457289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).