cumene;6-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole

C78H109N7O3S — CID 159551460

About cumene;6-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole

cumene;6-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole (PubChem CID 159551460) has the molecular formula C78H109N7O3S and a molecular weight of 1224.84 g/mol. Its IUPAC name is cumene;6-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole.

Molecular Properties

• Compound Name: cumene;6-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole
• PubChem CID: 159551460
• Molecular Formula: C78H109N7O3S
• Molecular Weight: 1224.84 g/mol
• Exact Mass: 1223.83
• IUPAC Name: cumene;6-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole
• SMILES: CC(C)C1=CC=NC1.CC(C)C1=CCN=C1.CC(C)c1ccc2c(c1)OCC2.CC(C)c1ccc2c(c1)OCCN2.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccncc1.CC(C)c1cnc2c(c1)OCCN2.CC(C)c1cncs1
• InChI: InChI=1S/C11H15NO.C11H14O.C10H14N2O.2C9H12.C8H11N.2C7H11N.C6H9NS/c1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-7(2)8-5-9-10(12-6-8)11-3-4-13-9;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;2*1-6(2)7-3-4-8-5-7;1-5(2)6-3-7-4-8-6/h3-4,7-8,12H,5-6H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;5-7H,3-4H2,1-2H3,(H,11,12);2*3-8H,1-2H3;3-7H,1-2H3;3,5-6H,4H2,1-2H3;3-4,6H,5H2,1-2H3;3-5H,1-2H3
• InChIKey: MFLFNPYBSKRIPP-UHFFFAOYSA-N
• XLogP: 20.77
• TPSA: 115.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.84
LogP ≤ 5	20.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of cumene;6-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole?

The IUPAC name of cumene;6-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole (CID 159551460) is cumene;6-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole.

What is the SMILES notation for cumene;6-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole?

The canonical SMILES for cumene;6-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole is CC(C)C1=CC=NC1.CC(C)C1=CCN=C1.CC(C)c1ccc2c(c1)OCC2.CC(C)c1ccc2c(c1)OCCN2.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccncc1.CC(C)c1cnc2c(c1)OCCN2.CC(C)c1cncs1.

What is the InChIKey of cumene;6-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole?

The InChIKey is MFLFNPYBSKRIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO.C11H14O.C10H14N2O.2C9H12.C8H11N.2C7H11N.C6H9NS/c1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-7(2)8-5-9-10(12-6-8)11-3-4-13-9;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;2*1-6(2)7-3-4-8-5-7;1-5(2)6-3-7-4-8-6/h3-4,7-8,12H,5-6H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;5-7H,3-4H2,1-2H3,(H,11,12);2*3-8H,1-2H3;3-7H,1-2H3;3,5-6H,4H2,1-2H3;3-4,6H,5H2,1-2H3;3-5H,1-2H3.

What are the key properties of cumene;6-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole?

cumene;6-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole has a molecular weight of 1224.84 g/mol, XLogP of 20.77, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cumene;6-propan-2-yl-2,3-dihydro-1-benzofuran;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;4-propan-2-ylpyridine;3-propan-2-yl-2H-pyrrole;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 159551460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).