3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide

C₂₇H₂₀ClFN₄O₃ — CID 123131739

About 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide

3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide (PubChem CID 123131739) has the molecular formula C₂₇H₂₀ClFN₄O₃ and a molecular weight of 502.93 g/mol. Its IUPAC name is 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide
• PubChem CID: 123131739
• Molecular Formula: C₂₇H₂₀ClFN₄O₃
• Molecular Weight: 502.93 g/mol
• Exact Mass: 502.12
• IUPAC Name: 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide
• SMILES: O=C(CCc1cn(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)nn1)Nc1ccc(F)cc1
• InChI: InChI=1S/C27H20ClFN4O3/c28-19-4-2-18(3-5-19)26-14-24(34)23-13-17(1-11-25(23)36-26)15-33-16-22(31-32-33)10-12-27(35)30-21-8-6-20(29)7-9-21/h1-9,11,13-14,16H,10,12,15H2,(H,30,35)
• InChIKey: IOYPWVDSGKUZTM-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 90.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.93
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide?

The IUPAC name of 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide (CID 123131739) is 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide.

What is the SMILES notation for 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide?

The canonical SMILES for 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide is O=C(CCc1cn(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)nn1)Nc1ccc(F)cc1.

What is the InChIKey of 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide?

The InChIKey is IOYPWVDSGKUZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN4O3/c28-19-4-2-18(3-5-19)26-14-24(34)23-13-17(1-11-25(23)36-26)15-33-16-22(31-32-33)10-12-27(35)30-21-8-6-20(29)7-9-21/h1-9,11,13-14,16H,10,12,15H2,(H,30,35).

What are the key properties of 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide?

3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide has a molecular weight of 502.93 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 123131739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123131739 — identifiers, structure, computed properties (public domain)

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