1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1-methylpyrazol-4-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one

C33H29FN2O3 — CID 58472814

About 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1-methylpyrazol-4-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one

1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1-methylpyrazol-4-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one (PubChem CID 58472814) has the molecular formula C33H29FN2O3 and a molecular weight of 520.60 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1-methylpyrazol-4-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1-methylpyrazol-4-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
• PubChem CID: 58472814
• Molecular Formula: C33H29FN2O3
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.22
• IUPAC Name: 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1-methylpyrazol-4-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
• SMILES: CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5cnn(C)c5)CC4)ccc3C)cc12
• InChI: InChI=1S/C33H29FN2O3/c1-4-28(37)31-27-15-22(9-12-30(27)39-32(31)21-7-10-25(34)11-8-21)26-16-23(6-5-20(26)2)29(38)17-33(13-14-33)24-18-35-36(3)19-24/h5-12,15-16,18-19H,4,13-14,17H2,1-3H3
• InChIKey: XMSWZVUQTBZLMH-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 65.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.60
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1-methylpyrazol-4-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?

The IUPAC name of 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1-methylpyrazol-4-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one (CID 58472814) is 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1-methylpyrazol-4-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one.

What is the SMILES notation for 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1-methylpyrazol-4-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?

The canonical SMILES for 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1-methylpyrazol-4-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one is CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5cnn(C)c5)CC4)ccc3C)cc12.

What is the InChIKey of 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1-methylpyrazol-4-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?

The InChIKey is XMSWZVUQTBZLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN2O3/c1-4-28(37)31-27-15-22(9-12-30(27)39-32(31)21-7-10-25(34)11-8-21)26-16-23(6-5-20(26)2)29(38)17-33(13-14-33)24-18-35-36(3)19-24/h5-12,15-16,18-19H,4,13-14,17H2,1-3H3.

What are the key properties of 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1-methylpyrazol-4-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?

1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1-methylpyrazol-4-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one has a molecular weight of 520.60 g/mol, XLogP of 7.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1-methylpyrazol-4-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one is sourced from PubChem (CID 58472814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).