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

C34H30FNO4 — CID 58472641

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

1-[5-[2,4-dimethyl-5-[2-[1-(5-methyl-1,2-oxazol-3-yl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one (PubChem CID 58472641) has the molecular formula C34H30FNO4 and a molecular weight of 535.62 g/mol. Its IUPAC name is 1-[5-[2,4-dimethyl-5-[2-[1-(5-methyl-1,2-oxazol-3-yl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[5-[2,4-dimethyl-5-[2-[1-(5-methyl-1,2-oxazol-3-yl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one
• PubChem CID: 58472641
• Molecular Formula: C34H30FNO4
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.22
• IUPAC Name: 1-[5-[2,4-dimethyl-5-[2-[1-(5-methyl-1,2-oxazol-3-yl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one
• SMILES: CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5cc(C)on5)CC4)c(C)cc3C)cc12
• InChI: InChI=1S/C34H30FNO4/c1-5-28(37)32-27-16-23(8-11-30(27)39-33(32)22-6-9-24(35)10-7-22)25-17-26(20(3)14-19(25)2)29(38)18-34(12-13-34)31-15-21(4)40-36-31/h6-11,14-17H,5,12-13,18H2,1-4H3
• InChIKey: MHXZVAPSVDJPMK-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 73.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[5-[2,4-dimethyl-5-[2-[1-(5-methyl-1,2-oxazol-3-yl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one (CID 58472641) is 1-[5-[2,4-dimethyl-5-[2-[1-(5-methyl-1,2-oxazol-3-yl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one.

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

The canonical SMILES for 1-[5-[2,4-dimethyl-5-[2-[1-(5-methyl-1,2-oxazol-3-yl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one is CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5cc(C)on5)CC4)c(C)cc3C)cc12.

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

The InChIKey is MHXZVAPSVDJPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FNO4/c1-5-28(37)32-27-16-23(8-11-30(27)39-33(32)22-6-9-24(35)10-7-22)25-17-26(20(3)14-19(25)2)29(38)18-34(12-13-34)31-15-21(4)40-36-31/h6-11,14-17H,5,12-13,18H2,1-4H3.

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

1-[5-[2,4-dimethyl-5-[2-[1-(5-methyl-1,2-oxazol-3-yl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one has a molecular weight of 535.62 g/mol, XLogP of 8.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2,4-dimethyl-5-[2-[1-(5-methyl-1,2-oxazol-3-yl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one is sourced from PubChem (CID 58472641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).