(5S,10bS)-2-(4-chlorophenyl)-5-(4-hexoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C28H29ClN2O2 — CID 40839140

About (5S,10bS)-2-(4-chlorophenyl)-5-(4-hexoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-2-(4-chlorophenyl)-5-(4-hexoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 40839140) has the molecular formula C28H29ClN2O2 and a molecular weight of 461.01 g/mol. Its IUPAC name is (5S,10bS)-2-(4-chlorophenyl)-5-(4-hexoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5S,10bS)-2-(4-chlorophenyl)-5-(4-hexoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 40839140
• Molecular Formula: C28H29ClN2O2
• Molecular Weight: 461.01 g/mol
• Exact Mass: 460.19
• IUPAC Name: (5S,10bS)-2-(4-chlorophenyl)-5-(4-hexoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: CCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1
• InChI: InChI=1S/C28H29ClN2O2/c1-2-3-4-7-18-32-23-16-12-21(13-17-23)28-31-26(24-8-5-6-9-27(24)33-28)19-25(30-31)20-10-14-22(29)15-11-20/h5-6,8-17,26,28H,2-4,7,18-19H2,1H3/t26-,28-/m0/s1
• InChIKey: KYTMFSXSLZTTFD-XCZPVHLTSA-N
• XLogP: 7.54
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.01
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-2-(4-chlorophenyl)-5-(4-hexoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5S,10bS)-2-(4-chlorophenyl)-5-(4-hexoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 40839140) is (5S,10bS)-2-(4-chlorophenyl)-5-(4-hexoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

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

The canonical SMILES for (5S,10bS)-2-(4-chlorophenyl)-5-(4-hexoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1.

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

The InChIKey is KYTMFSXSLZTTFD-XCZPVHLTSA-N. The full InChI is InChI=1S/C28H29ClN2O2/c1-2-3-4-7-18-32-23-16-12-21(13-17-23)28-31-26(24-8-5-6-9-27(24)33-28)19-25(30-31)20-10-14-22(29)15-11-20/h5-6,8-17,26,28H,2-4,7,18-19H2,1H3/t26-,28-/m0/s1.

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

(5S,10bS)-2-(4-chlorophenyl)-5-(4-hexoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 461.01 g/mol, XLogP of 7.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10bS)-2-(4-chlorophenyl)-5-(4-hexoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 40839140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).