9-bromo-5-(4-octoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C33H39BrN2O3 — CID 3257284

About 9-bromo-5-(4-octoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

9-bromo-5-(4-octoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3257284) has the molecular formula C33H39BrN2O3 and a molecular weight of 591.59 g/mol. Its IUPAC name is 9-bromo-5-(4-octoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: 9-bromo-5-(4-octoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 3257284
• Molecular Formula: C33H39BrN2O3
• Molecular Weight: 591.59 g/mol
• Exact Mass: 590.21
• IUPAC Name: 9-bromo-5-(4-octoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: CCCCCCCCOc1ccc(C2Oc3ccc(Br)cc3C3CC(c4ccc(OC(C)C)cc4)=NN32)cc1
• InChI: InChI=1S/C33H39BrN2O3/c1-4-5-6-7-8-9-20-37-27-15-12-25(13-16-27)33-36-31(29-21-26(34)14-19-32(29)39-33)22-30(35-36)24-10-17-28(18-11-24)38-23(2)3/h10-19,21,23,31,33H,4-9,20,22H2,1-3H3
• InChIKey: DRMKUZIJEHYCMW-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 43.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.59
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-bromo-5-(4-octoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of 9-bromo-5-(4-octoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3257284) is 9-bromo-5-(4-octoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for 9-bromo-5-(4-octoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for 9-bromo-5-(4-octoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCCCCCCOc1ccc(C2Oc3ccc(Br)cc3C3CC(c4ccc(OC(C)C)cc4)=NN32)cc1.

What is the InChIKey of 9-bromo-5-(4-octoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is DRMKUZIJEHYCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39BrN2O3/c1-4-5-6-7-8-9-20-37-27-15-12-25(13-16-27)33-36-31(29-21-26(34)14-19-32(29)39-33)22-30(35-36)24-10-17-28(18-11-24)38-23(2)3/h10-19,21,23,31,33H,4-9,20,22H2,1-3H3.

What are the key properties of 9-bromo-5-(4-octoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

9-bromo-5-(4-octoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 591.59 g/mol, XLogP of 9.22, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-5-(4-octoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3257284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).