2-fluoro-4-[(E)-N-[1-[3-(3-methoxyprop-1-ynyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide

C28H25FN2O3 — CID 143784106

About 2-fluoro-4-[(E)-N-[1-[3-(3-methoxyprop-1-ynyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide

2-fluoro-4-[(E)-N-[1-[3-(3-methoxyprop-1-ynyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide (PubChem CID 143784106) has the molecular formula C28H25FN2O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-fluoro-4-[(E)-N-[1-[3-(3-methoxyprop-1-ynyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-4-[(E)-N-[1-[3-(3-methoxyprop-1-ynyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide
• PubChem CID: 143784106
• Molecular Formula: C28H25FN2O3
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.18
• IUPAC Name: 2-fluoro-4-[(E)-N-[1-[3-(3-methoxyprop-1-ynyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide
• SMILES: C=C(O/N=C(\C)c1ccc(C(N)=O)c(F)c1)c1ccc(-c2ccccc2C)c(C#CCOC)c1
• InChI: InChI=1S/C28H25FN2O3/c1-18-8-5-6-10-24(18)25-13-12-22(16-23(25)9-7-15-33-4)20(3)34-31-19(2)21-11-14-26(28(30)32)27(29)17-21/h5-6,8,10-14,16-17H,3,15H2,1-2,4H3,(H2,30,32)/b31-19+
• InChIKey: FRCIUYYUJSMVFI-ZCTHSVRISA-N
• XLogP: 5.31
• TPSA: 73.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(E)-N-[1-[3-(3-methoxyprop-1-ynyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide?

The IUPAC name of 2-fluoro-4-[(E)-N-[1-[3-(3-methoxyprop-1-ynyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide (CID 143784106) is 2-fluoro-4-[(E)-N-[1-[3-(3-methoxyprop-1-ynyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide.

What is the SMILES notation for 2-fluoro-4-[(E)-N-[1-[3-(3-methoxyprop-1-ynyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide?

The canonical SMILES for 2-fluoro-4-[(E)-N-[1-[3-(3-methoxyprop-1-ynyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide is C=C(O/N=C(\C)c1ccc(C(N)=O)c(F)c1)c1ccc(-c2ccccc2C)c(C#CCOC)c1.

What is the InChIKey of 2-fluoro-4-[(E)-N-[1-[3-(3-methoxyprop-1-ynyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide?

The InChIKey is FRCIUYYUJSMVFI-ZCTHSVRISA-N. The full InChI is InChI=1S/C28H25FN2O3/c1-18-8-5-6-10-24(18)25-13-12-22(16-23(25)9-7-15-33-4)20(3)34-31-19(2)21-11-14-26(28(30)32)27(29)17-21/h5-6,8,10-14,16-17H,3,15H2,1-2,4H3,(H2,30,32)/b31-19+.

What are the key properties of 2-fluoro-4-[(E)-N-[1-[3-(3-methoxyprop-1-ynyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide?

2-fluoro-4-[(E)-N-[1-[3-(3-methoxyprop-1-ynyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide has a molecular weight of 456.52 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[(E)-N-[1-[3-(3-methoxyprop-1-ynyl)-4-(2-methylphenyl)phenyl]ethenoxy]-C-methylcarbonimidoyl]benzamide is sourced from PubChem (CID 143784106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).