cumene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-2,1-benzoxazole;2-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;1-propan-2-ylpyrazole

C60H72N4O2 — CID 158489989

About cumene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-2,1-benzoxazole;2-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;1-propan-2-ylpyrazole

cumene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-2,1-benzoxazole;2-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;1-propan-2-ylpyrazole (PubChem CID 158489989) has the molecular formula C60H72N4O2 and a molecular weight of 881.26 g/mol. Its IUPAC name is cumene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-2,1-benzoxazole;2-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;1-propan-2-ylpyrazole.

Molecular Properties

• Compound Name: cumene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-2,1-benzoxazole;2-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;1-propan-2-ylpyrazole
• PubChem CID: 158489989
• Molecular Formula: C60H72N4O2
• Molecular Weight: 881.26 g/mol
• Exact Mass: 880.57
• IUPAC Name: cumene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-2,1-benzoxazole;2-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;1-propan-2-ylpyrazole
• SMILES: CC(C)c1cc2ccccc2[nH]1.CC(C)c1cc2ccccc2o1.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1.CC(C)c1onc2ccccc12.CC(C)n1cccn1
• InChI: InChI=1S/C13H14.C11H13N.C11H12O.C10H11NO.C9H12.C6H10N2/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;2*1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)10-8-5-3-4-6-9(8)11-12-10;1-8(2)9-6-4-3-5-7-9;1-6(2)8-5-3-4-7-8/h3-10H,1-2H3;3-8,12H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;3-8H,1-2H3;3-6H,1-2H3
• InChIKey: HIOQSKKLKBJZQF-UHFFFAOYSA-N
• XLogP: 18.04
• TPSA: 72.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.26
LogP ≤ 5	18.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cumene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-2,1-benzoxazole;2-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;1-propan-2-ylpyrazole?

The IUPAC name of cumene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-2,1-benzoxazole;2-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;1-propan-2-ylpyrazole (CID 158489989) is cumene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-2,1-benzoxazole;2-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;1-propan-2-ylpyrazole.

What is the SMILES notation for cumene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-2,1-benzoxazole;2-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;1-propan-2-ylpyrazole?

The canonical SMILES for cumene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-2,1-benzoxazole;2-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;1-propan-2-ylpyrazole is CC(C)c1cc2ccccc2[nH]1.CC(C)c1cc2ccccc2o1.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1.CC(C)c1onc2ccccc12.CC(C)n1cccn1.

What is the InChIKey of cumene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-2,1-benzoxazole;2-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;1-propan-2-ylpyrazole?

The InChIKey is HIOQSKKLKBJZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14.C11H13N.C11H12O.C10H11NO.C9H12.C6H10N2/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;2*1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)10-8-5-3-4-6-9(8)11-12-10;1-8(2)9-6-4-3-5-7-9;1-6(2)8-5-3-4-7-8/h3-10H,1-2H3;3-8,12H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;3-8H,1-2H3;3-6H,1-2H3.

What are the key properties of cumene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-2,1-benzoxazole;2-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;1-propan-2-ylpyrazole?

cumene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-2,1-benzoxazole;2-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;1-propan-2-ylpyrazole has a molecular weight of 881.26 g/mol, XLogP of 18.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cumene;2-propan-2-yl-1-benzofuran;3-propan-2-yl-2,1-benzoxazole;2-propan-2-yl-1H-indole;1-propan-2-ylnaphthalene;1-propan-2-ylpyrazole is sourced from PubChem (CID 158489989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).