5-[3-(4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C29H27FN2O3 — CID 91052600

About 5-[3-(4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[3-(4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 91052600) has the molecular formula C29H27FN2O3 and a molecular weight of 470.54 g/mol. Its IUPAC name is 5-[3-(4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 91052600
• Molecular Formula: C29H27FN2O3
• Molecular Weight: 470.54 g/mol
• Exact Mass: 470.20
• IUPAC Name: 5-[3-(4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CCC(C)C1COC(c2cccc(-c3ccc4oc(-c5ccc(F)cc5)c(C(=O)NC)c4c3)c2)=N1
• InChI: InChI=1S/C29H27FN2O3/c1-4-17(2)24-16-34-29(32-24)21-7-5-6-19(14-21)20-10-13-25-23(15-20)26(28(33)31-3)27(35-25)18-8-11-22(30)12-9-18/h5-15,17,24H,4,16H2,1-3H3,(H,31,33)
• InChIKey: OFXQRTGOMWWTFX-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.54
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[3-(4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 91052600) is 5-[3-(4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[3-(4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[3-(4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCC(C)C1COC(c2cccc(-c3ccc4oc(-c5ccc(F)cc5)c(C(=O)NC)c4c3)c2)=N1.

What is the InChIKey of 5-[3-(4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is OFXQRTGOMWWTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O3/c1-4-17(2)24-16-34-29(32-24)21-7-5-6-19(14-21)20-10-13-25-23(15-20)26(28(33)31-3)27(35-25)18-8-11-22(30)12-9-18/h5-15,17,24H,4,16H2,1-3H3,(H,31,33).

What are the key properties of 5-[3-(4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

5-[3-(4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 470.54 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 91052600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).