9-chloro-5-(4-hexoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C29H31ClN2O2 — CID 3789077

About 9-chloro-5-(4-hexoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

9-chloro-5-(4-hexoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3789077) has the molecular formula C29H31ClN2O2 and a molecular weight of 475.03 g/mol. Its IUPAC name is 9-chloro-5-(4-hexoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: 9-chloro-5-(4-hexoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 3789077
• Molecular Formula: C29H31ClN2O2
• Molecular Weight: 475.03 g/mol
• Exact Mass: 474.21
• IUPAC Name: 9-chloro-5-(4-hexoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: CCCCCCOc1ccc(C2Oc3ccc(Cl)cc3C3CC(c4ccc(C)cc4)=NN32)cc1
• InChI: InChI=1S/C29H31ClN2O2/c1-3-4-5-6-17-33-24-14-11-22(12-15-24)29-32-27(25-18-23(30)13-16-28(25)34-29)19-26(31-32)21-9-7-20(2)8-10-21/h7-16,18,27,29H,3-6,17,19H2,1-2H3
• InChIKey: IPJCHLHPQMFQBX-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.03
LogP ≤ 5	7.85
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 9-chloro-5-(4-hexoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of 9-chloro-5-(4-hexoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3789077) is 9-chloro-5-(4-hexoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for 9-chloro-5-(4-hexoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for 9-chloro-5-(4-hexoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCCCCOc1ccc(C2Oc3ccc(Cl)cc3C3CC(c4ccc(C)cc4)=NN32)cc1.

What is the InChIKey of 9-chloro-5-(4-hexoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is IPJCHLHPQMFQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O2/c1-3-4-5-6-17-33-24-14-11-22(12-15-24)29-32-27(25-18-23(30)13-16-28(25)34-29)19-26(31-32)21-9-7-20(2)8-10-21/h7-16,18,27,29H,3-6,17,19H2,1-2H3.

What are the key properties of 9-chloro-5-(4-hexoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

9-chloro-5-(4-hexoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 475.03 g/mol, XLogP of 7.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-5-(4-hexoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3789077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).