(5S,10bR)-2-(4-butoxyphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C33H32N2O3 — CID 124718297

About (5S,10bR)-2-(4-butoxyphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-2-(4-butoxyphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 124718297) has the molecular formula C33H32N2O3 and a molecular weight of 504.63 g/mol. Its IUPAC name is (5S,10bR)-2-(4-butoxyphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5S,10bR)-2-(4-butoxyphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 124718297
• Molecular Formula: C33H32N2O3
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.24
• IUPAC Name: (5S,10bR)-2-(4-butoxyphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: CCCCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@H]3c2ccc(OCc3ccccc3)cc2)cc1
• InChI: InChI=1S/C33H32N2O3/c1-2-3-21-36-27-17-13-25(14-18-27)30-22-31-29-11-7-8-12-32(29)38-33(35(31)34-30)26-15-19-28(20-16-26)37-23-24-9-5-4-6-10-24/h4-20,31,33H,2-3,21-23H2,1H3/t31-,33+/m1/s1
• InChIKey: BFESHAOEFZCCJZ-VTIYRKAUSA-N
• XLogP: 7.69
• TPSA: 43.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	7.69
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 (5S,10bR)-2-(4-butoxyphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5S,10bR)-2-(4-butoxyphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 124718297) is (5S,10bR)-2-(4-butoxyphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5S,10bR)-2-(4-butoxyphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5S,10bR)-2-(4-butoxyphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@H]3c2ccc(OCc3ccccc3)cc2)cc1.

What is the InChIKey of (5S,10bR)-2-(4-butoxyphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is BFESHAOEFZCCJZ-VTIYRKAUSA-N. The full InChI is InChI=1S/C33H32N2O3/c1-2-3-21-36-27-17-13-25(14-18-27)30-22-31-29-11-7-8-12-32(29)38-33(35(31)34-30)26-15-19-28(20-16-26)37-23-24-9-5-4-6-10-24/h4-20,31,33H,2-3,21-23H2,1H3/t31-,33+/m1/s1.

What are the key properties of (5S,10bR)-2-(4-butoxyphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5S,10bR)-2-(4-butoxyphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 504.63 g/mol, XLogP of 7.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10bR)-2-(4-butoxyphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 124718297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).