7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(5-propan-2-yl-2,3-dihydro-1-benzofuran);7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine

C56H73NO7 — CID 162037127

About 7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(5-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-1,5-benzodioxepine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(5-propan-2-yl-2,3-dihydro-1-benzofuran);7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 162037127) has the molecular formula C56H73NO7 and a molecular weight of 872.20 g/mol. Its IUPAC name is 7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(5-propan-2-yl-2,3-dihydro-1-benzofuran);7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

• Compound Name: 7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(5-propan-2-yl-2,3-dihydro-1-benzofuran);7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine
• PubChem CID: 162037127
• Molecular Formula: C56H73NO7
• Molecular Weight: 872.20 g/mol
• Exact Mass: 871.54
• IUPAC Name: 7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(5-propan-2-yl-2,3-dihydro-1-benzofuran);7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine
• SMILES: CC(C)c1ccc2c(c1)CCO2.CC(C)c1ccc2c(c1)CCO2.CC(C)c1ccc2c(c1)OCCCO2.CC(C)c1ccc2c(c1)OCCN2.CC(C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H16O2.C11H15NO.C11H14O2.2C11H14O/c1-9(2)10-4-5-11-12(8-10)14-7-3-6-13-11;2*1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;2*1-8(2)9-3-4-11-10(7-9)5-6-12-11/h4-5,8-9H,3,6-7H2,1-2H3;3-4,7-8,12H,5-6H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;2*3-4,7-8H,5-6H2,1-2H3
• InChIKey: YWUGXHUTAIBDBB-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 76.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.20
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(5-propan-2-yl-2,3-dihydro-1-benzofuran);7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine?

The IUPAC name of 7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(5-propan-2-yl-2,3-dihydro-1-benzofuran);7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine (CID 162037127) is 7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(5-propan-2-yl-2,3-dihydro-1-benzofuran);7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine.

What is the SMILES notation for 7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(5-propan-2-yl-2,3-dihydro-1-benzofuran);7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine?

The canonical SMILES for 7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(5-propan-2-yl-2,3-dihydro-1-benzofuran);7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine is CC(C)c1ccc2c(c1)CCO2.CC(C)c1ccc2c(c1)CCO2.CC(C)c1ccc2c(c1)OCCCO2.CC(C)c1ccc2c(c1)OCCN2.CC(C)c1ccc2c(c1)OCCO2.

What is the InChIKey of 7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(5-propan-2-yl-2,3-dihydro-1-benzofuran);7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine?

The InChIKey is YWUGXHUTAIBDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C11H15NO.C11H14O2.2C11H14O/c1-9(2)10-4-5-11-12(8-10)14-7-3-6-13-11;2*1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;2*1-8(2)9-3-4-11-10(7-9)5-6-12-11/h4-5,8-9H,3,6-7H2,1-2H3;3-4,7-8,12H,5-6H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;2*3-4,7-8H,5-6H2,1-2H3.

What are the key properties of 7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(5-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-1,5-benzodioxepine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(5-propan-2-yl-2,3-dihydro-1-benzofuran);7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 872.20 g/mol, XLogP of 13.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(5-propan-2-yl-2,3-dihydro-1-benzofuran);7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 162037127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).